CID 16204629

5'-cctcctccttgcgggag-3'

Structural Information

Molecular Formula
C163H210N59O89P17S17
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)O)N5C=CC(=NC5=O)N)N6C=CC(=NC6=O)N)OP(=S)(O)OCC7C(CC(O7)N8C=CC(=NC8=O)N)OP(=S)(O)OCC9C(CC(O9)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C163H210N59O89P17S17/c1-64-36-213(160(240)202-139(64)224)117-27-76(93(287-117)48-270-317(250,334)299-72-23-113(209-15-8-105(167)188-156(209)236)281-87(72)42-264-314(247,331)296-69-20-110(206-12-5-102(164)185-153(206)233)280-86(69)41-262-312(244,245)329)303-321(254,338)267-45-90-70(21-111(284-90)207-13-6-103(165)186-154(207)234)297-315(248,332)265-43-88-73(24-114(282-88)210-16-9-106(168)189-157(210)237)300-318(251,335)271-49-94-77(28-118(288-94)214-37-65(2)140(225)203-161(214)241)304-322(255,339)268-46-91-71(22-112(285-91)208-14-7-104(166)187-155(208)235)298-316(249,333)266-44-89-74(25-115(283-89)211-17-10-107(169)190-158(211)238)301-319(252,336)272-50-95-78(29-119(289-95)215-38-66(3)141(226)204-162(215)242)305-323(256,340)273-51-96-79(30-120(290-96)216-39-67(4)142(227)205-163(216)243)306-324(257,341)276-54-99-81(32-122(293-99)219-60-181-128-135(219)193-149(173)198-144(128)229)308-325(258,342)269-47-92-75(26-116(286-92)212-18-11-108(170)191-159(212)239)302-320(253,337)275-53-98-82(33-123(292-98)220-61-182-129-136(220)194-150(174)199-145(129)230)310-327(260,344)278-56-101-84(35-125(295-101)222-63-184-131-138(222)196-152(176)201-147(131)232)311-328(261,345)277-55-100-83(34-124(294-100)221-62-183-130-137(221)195-151(175)200-146(130)231)309-326(259,343)274-52-97-80(31-121(291-97)217-58-179-126-132(171)177-57-178-133(126)217)307-313(246,330)263-40-85-68(223)19-109(279-85)218-59-180-127-134(218)192-148(172)197-143(127)228/h5-18,36-39,57-63,68-101,109-125,223H,19-35,40-56H2,1-4H3,(H,246,330)(H,247,331)(H,248,332)(H,249,333)(H,250,334)(H,251,335)(H,252,336)(H,253,337)(H,254,338)(H,255,339)(H,256,340)(H,257,341)(H,258,342)(H,259,343)(H,260,344)(H,261,345)(H2,164,185,233)(H2,165,186,234)(H2,166,187,235)(H2,167,188,236)(H2,168,189,237)(H2,169,190,238)(H2,170,191,239)(H2,171,177,178)(H,202,224,240)(H,203,225,241)(H,204,226,242)(H,205,227,243)(H2,244,245,329)(H3,172,192,197,228)(H3,173,193,198,229)(H3,174,194,199,230)(H3,175,195,200,231)(H3,176,196,201,232)
InChIKey
QZQGJFDPBUTJOX-UHFFFAOYSA-N
Compound name
1-[4-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

5487.451 Da
Monoisotopic Mass

-8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5488.4583 311.5
[M+Na]+ 5510.4402 311.5
[M-H]- 5486.4437 311.5
[M+NH4]+ 5505.4848 311.5
[M+K]+ 5526.4142 311.5
[M+H-H2O]+ 5470.4483 311.5
[M+HCOO]- 5532.4492 311.5
[M+CH3COO]- 5546.4649 311.5
[M+Na-2H]- 5508.4257 311.5
[M]+ 5487.4505 311.5
[M]- 5487.4515 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.