CID 16130300

5'-gctcccgggctcgacc-3'

Structural Information

Molecular Formula
C152H195N58O95P15
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4CO)N5C=NC6=C5N=C(NC6=O)N)N7C=CC(=NC7=O)N)OP(=O)(O)OCC8C(CC(O8)N9C=CC(=NC9=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=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=C(C(=O)NC1=O)C)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=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C152H195N58O95P15/c1-60-35-203(151(228)193-131(60)213)110-28-71(87(284-110)46-268-310(238,239)295-65-22-104(197-13-5-96(155)177-145(197)222)277-80(65)39-261-307(232,233)291-63-20-113(275-78(63)37-211)206-55-170-119-126(206)183-138(162)188-133(119)215)299-314(246,247)264-43-84-67(24-106(281-84)199-15-7-98(157)179-147(199)224)294-309(236,237)262-41-82-66(23-105(279-82)198-14-6-97(156)178-146(198)223)293-308(234,235)263-42-83-69(26-108(280-83)201-17-9-100(159)181-149(201)226)297-312(242,243)272-50-91-76(33-116(288-91)209-58-173-122-129(209)186-141(165)191-136(122)218)304-319(256,257)274-52-93-77(34-117(290-93)210-59-174-123-130(210)187-142(166)192-137(123)219)305-320(258,259)273-51-92-74(31-114(289-92)207-56-171-120-127(207)184-139(163)189-134(120)216)302-317(252,253)267-45-86-68(25-107(283-86)200-16-8-99(158)180-148(200)225)296-311(240,241)269-47-88-72(29-111(285-88)204-36-61(2)132(214)194-152(204)229)300-315(248,249)265-44-85-70(27-109(282-85)202-18-10-101(160)182-150(202)227)298-313(244,245)271-49-90-75(32-115(287-90)208-57-172-121-128(208)185-140(164)190-135(121)217)303-318(254,255)270-48-89-73(30-112(286-89)205-54-169-118-124(161)167-53-168-125(118)205)301-316(250,251)266-40-81-64(21-103(278-81)196-12-4-95(154)176-144(196)221)292-306(230,231)260-38-79-62(212)19-102(276-79)195-11-3-94(153)175-143(195)220/h3-18,35-36,53-59,62-93,102-117,211-212H,19-34,37-52H2,1-2H3,(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H2,153,175,220)(H2,154,176,221)(H2,155,177,222)(H2,156,178,223)(H2,157,179,224)(H2,158,180,225)(H2,159,181,226)(H2,160,182,227)(H2,161,167,168)(H,193,213,228)(H,194,214,229)(H3,162,183,188,215)(H3,163,184,189,216)(H3,164,185,190,217)(H3,165,186,191,218)(H3,166,187,192,219)
InChIKey
XMTXZGHMVVRAEQ-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

4816.8276 Da
Monoisotopic Mass

-35.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4817.8349 311.8
[M+Na]+ 4839.8168 311.8
[M-H]- 4815.8203 311.8
[M+NH4]+ 4834.8614 311.8
[M+K]+ 4855.7908 311.8
[M+H-H2O]+ 4799.8249 311.7
[M+HCOO]- 4861.8258 311.8
[M+CH3COO]- 4875.8415 311.8
[M+Na-2H]- 4837.8023 311.9
[M]+ 4816.8271 311.8
[M]- 4816.8281 311.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe