CID 16133905

D(a20) s-oligo

Structural Information

Molecular Formula
C200H241N100O79P19S19
SMILES
C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C200H241N100O79P19S19/c201-161-141-181(241-41-221-161)281(61-261-141)121-1-81(302)102(342-121)22-322-380(303,399)362-83-3-123(283-63-263-143-163(203)223-43-243-183(143)283)344-104(83)24-324-382(305,401)364-85-5-125(285-65-265-145-165(205)225-45-245-185(145)285)346-106(85)26-326-384(307,403)366-87-7-127(287-67-267-147-167(207)227-47-247-187(147)287)348-108(87)28-328-386(309,405)368-89-9-129(289-69-269-149-169(209)229-49-249-189(149)289)350-110(89)30-330-388(311,407)370-91-11-131(291-71-271-151-171(211)231-51-251-191(151)291)352-112(91)32-332-390(313,409)372-93-13-133(293-73-273-153-173(213)233-53-253-193(153)293)354-114(93)34-334-392(315,411)374-95-15-135(295-75-275-155-175(215)235-55-255-195(155)295)356-116(95)36-336-394(317,413)376-97-17-137(297-77-277-157-177(217)237-57-257-197(157)297)358-118(97)38-338-396(319,415)378-99-19-139(299-79-279-159-179(219)239-59-259-199(159)299)360-120(99)40-340-398(321,417)379-100-20-140(300-80-280-160-180(220)240-60-260-200(160)300)359-119(100)39-339-397(320,416)377-98-18-138(298-78-278-158-178(218)238-58-258-198(158)298)357-117(98)37-337-395(318,414)375-96-16-136(296-76-276-156-176(216)236-56-256-196(156)296)355-115(96)35-335-393(316,412)373-94-14-134(294-74-274-154-174(214)234-54-254-194(154)294)353-113(94)33-333-391(314,410)371-92-12-132(292-72-272-152-172(212)232-52-252-192(152)292)351-111(92)31-331-389(312,408)369-90-10-130(290-70-270-150-170(210)230-50-250-190(150)290)349-109(90)29-329-387(310,406)367-88-8-128(288-68-268-148-168(208)228-48-248-188(148)288)347-107(88)27-327-385(308,404)365-86-6-126(286-66-266-146-166(206)226-46-246-186(146)286)345-105(86)25-325-383(306,402)363-84-4-124(284-64-264-144-164(204)224-44-244-184(144)284)343-103(84)23-323-381(304,400)361-82-2-122(341-101(82)21-301)282-62-262-142-162(202)222-42-242-182(142)282/h41-140,301-302H,1-40H2,(H,303,399)(H,304,400)(H,305,401)(H,306,402)(H,307,403)(H,308,404)(H,309,405)(H,310,406)(H,311,407)(H,312,408)(H,313,409)(H,314,410)(H,315,411)(H,316,412)(H,317,413)(H,318,414)(H,319,415)(H,320,416)(H,321,417)(H2,201,221,241)(H2,202,222,242)(H2,203,223,243)(H2,204,224,244)(H2,205,225,245)(H2,206,226,246)(H2,207,227,247)(H2,208,228,248)(H2,209,229,249)(H2,210,230,250)(H2,211,231,251)(H2,212,232,252)(H2,213,233,253)(H2,214,234,254)(H2,215,235,255)(H2,216,236,256)(H2,217,237,257)(H2,218,238,258)(H2,219,239,259)(H2,220,240,260)
InChIKey
SKTOEGXJUNJCDC-UHFFFAOYSA-N
Compound name
5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

41
Patents

6502.762 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6503.7693 311.5
[M+Na]+ 6525.7512 311.5
[M-H]- 6501.7547 311.5
[M+NH4]+ 6520.7958 311.5
[M+K]+ 6541.7252 311.5
[M+H-H2O]+ 6485.7593 311.5
[M+HCOO]- 6547.7602 311.5
[M+CH3COO]- 6561.7759 311.5
[M+Na-2H]- 6523.7367 311.5
[M]+ 6502.7615 311.5
[M]- 6502.7625 311.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.