CID 6858191

130004-43-2

Structural Information

Molecular Formula
C122H259N6O87P27S27
SMILES
CC(CCOP(=S)(O)OC1CC(OC1CO)N2C=CC(=NC2=O)N)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCCC(C)OP(=S)(O)OCC3C(CC(O3)N4C=CC(=NC4=O)N)O
InChI
InChI=1S/C122H259N6O87P27S27/c1-87(30-58-161-217(134,244)191-89(3)32-60-163-219(136,246)193-91(5)34-62-165-221(138,248)195-93(7)36-64-167-223(140,250)197-95(9)38-66-169-225(142,252)199-97(11)40-68-171-227(144,254)201-99(13)42-70-173-229(146,256)203-101(15)44-72-175-231(148,258)205-103(17)46-74-177-233(150,260)207-105(19)48-76-179-235(152,262)209-107(21)50-78-181-237(154,264)211-109(23)52-80-183-239(156,266)213-111(25)54-82-185-241(158,268)215-114-84-120(187-115(114)85-129)128-56-28-118(124)126-122(128)132)189-216(133,243)160-57-29-88(2)190-218(135,245)162-59-31-90(4)192-220(137,247)164-61-33-92(6)194-222(139,249)166-63-35-94(8)196-224(141,251)168-65-37-96(10)198-226(143,253)170-67-39-98(12)200-228(145,255)172-69-41-100(14)202-230(147,257)174-71-43-102(16)204-232(149,259)176-73-45-104(18)206-234(151,261)178-75-47-106(20)208-236(153,263)180-77-49-108(22)210-238(155,265)182-79-51-110(24)212-240(157,267)184-81-53-112(26)214-242(159,269)186-86-116-113(130)83-119(188-116)127-55-27-117(123)125-121(127)131/h27-28,55-56,87-116,119-120,129-130H,29-54,57-86H2,1-26H3,(H,133,243)(H,134,244)(H,135,245)(H,136,246)(H,137,247)(H,138,248)(H,139,249)(H,140,250)(H,141,251)(H,142,252)(H,143,253)(H,144,254)(H,145,255)(H,146,256)(H,147,257)(H,148,258)(H,149,259)(H,150,260)(H,151,261)(H,152,262)(H,153,263)(H,154,264)(H,155,265)(H,156,266)(H,157,267)(H,158,268)(H,159,269)(H2,123,125,131)(H2,124,126,132)
InChIKey
BJJOWKBBRPDBGV-UHFFFAOYSA-N
Compound name
4-amino-1-[5-[[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxybutan-2-yloxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4900.14 Da
Monoisotopic Mass

30.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4901.1473 311.5
[M+Na]+ 4923.1292 311.5
[M-H]- 4899.1327 311.5
[M+NH4]+ 4918.1738 311.5
[M+K]+ 4939.1032 311.5
[M+H-H2O]+ 4883.1373 311.5
[M+HCOO]- 4945.1382 311.5
[M+CH3COO]- 4959.1539 311.5
[M+Na-2H]- 4921.1147 311.6
[M]+ 4900.1395 311.5
[M]- 4900.1405 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.