CID 49767716

Ccaaaggccgcggc

Structural Information

Molecular Formula
C154H194N65O94P16
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P+](=O)O)OP(=O)(O)OCC3C(CC(O3)N4C=CC(=NC4=O)N)OP(=O)(O)OCC5C(CC(O5)N6C=CC(=NC6=O)N)OP(=O)(O)OCC7C(CC(O7)N8C=NC9=C(N=CN=C98)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C154H193N65O94P16/c1-59-30-210(154(234)203-135(59)221)105-21-61(77(284-105)31-267-314(235)236)299-316(239,240)269-33-79-63(16-100(286-79)205-9-3-93(156)186-149(205)229)301-317(241,242)270-35-80-65(18-102(287-80)207-11-5-95(158)188-151(207)231)303-319(245,246)275-39-84-68(22-106(291-84)211-50-176-114-123(161)170-47-173-126(114)211)306-325(257,258)276-40-85-69(23-107(292-85)212-51-177-115-124(162)171-48-174-127(115)212)307-326(259,260)277-41-86-70(24-108(293-86)213-52-178-116-125(163)172-49-175-128(116)213)308-327(261,262)280-44-89-75(29-113(296-89)219-58-184-122-134(219)196-147(169)202-141(122)227)313-329(265,266)282-46-91-73(27-111(298-91)217-56-182-120-132(217)194-145(167)200-139(120)225)311-324(255,256)273-37-82-64(17-101(289-82)206-10-4-94(157)187-150(206)230)302-318(243,244)271-36-81-66(19-103(288-81)208-12-6-96(159)189-152(208)232)304-320(247,248)278-42-87-71(25-109(294-87)215-54-180-118-130(215)192-143(165)198-137(118)223)309-323(253,254)274-38-83-67(20-104(290-83)209-13-7-97(160)190-153(209)233)305-321(249,250)279-43-88-74(28-112(295-88)218-57-183-121-133(218)195-146(168)201-140(121)226)312-328(263,264)281-45-90-72(26-110(297-90)216-55-181-119-131(216)193-144(166)199-138(119)224)310-322(251,252)272-34-78-62(15-99(285-78)204-8-2-92(155)185-148(204)228)300-315(237,238)268-32-76-60(220)14-98(283-76)214-53-179-117-129(214)191-142(164)197-136(117)222/h2-13,30,47-58,60-91,98-113,220H,14-29,31-46H2,1H3,(H52-,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266)/p+1
InChIKey
MMQPVNZOXDEHSU-UHFFFAOYSA-O
Compound name
[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

4952.82 Da
Monoisotopic Mass

-34.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4953.8273 311.5
[M+Na]+ 4975.8092 311.5
[M-H]- 4951.8127 311.5
[M+NH4]+ 4970.8538 311.5
[M+K]+ 4991.7832 311.5
[M+H-H2O]+ 4935.8173 311.5
[M+HCOO]- 4997.8182 311.5
[M+CH3COO]- 5011.8339 311.5
[M+Na-2H]- 4973.7947 311.6
[M]+ 4952.8195 311.5
[M]- 4952.8205 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.