CID 16204667

5'-tcctccttgcgggag-3'

Structural Information

Molecular Formula
C145H186N53O79P15S15
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)O)OP(=S)(O)OCC3C(CC(O3)N4C=CC(=NC4=O)N)OP(=S)(O)OCC5C(CC(O5)N6C=CC(=NC6=O)N)OP(=S)(O)OCC7C(CC(O7)N8C=C(C(=O)NC8=O)C)OP(=S)(O)OCC9C(CC(O9)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/C145H186N53O79P15S15/c1-56-30-189(142(214)180-123(56)200)101-21-66(76(255-101)35-234-278(218,219)293)269-285(226,300)238-38-79-61(16-96(252-79)184-10-5-90(146)165-137(184)209)264-280(221,295)236-36-77-63(18-98(250-77)186-12-7-92(148)167-139(186)211)266-282(223,297)241-41-82-67(22-102(256-82)190-31-57(2)124(201)181-143(190)215)270-286(227,301)239-39-80-62(17-97(253-80)185-11-6-91(147)166-138(185)210)265-281(222,296)237-37-78-64(19-99(251-78)187-13-8-93(149)168-140(187)212)267-283(224,298)242-42-83-68(23-103(257-83)191-32-58(3)125(202)182-144(191)216)271-287(228,302)243-43-84-69(24-104(258-84)192-33-59(4)126(203)183-145(192)217)272-288(229,303)246-46-87-71(26-106(261-87)195-52-161-112-119(195)171-133(153)176-128(112)205)274-289(230,304)240-40-81-65(20-100(254-81)188-14-9-94(150)169-141(188)213)268-284(225,299)245-45-86-72(27-107(260-86)196-53-162-113-120(196)172-134(154)177-129(113)206)276-291(232,306)248-48-89-74(29-109(263-89)198-55-164-115-122(198)174-136(156)179-131(115)208)277-292(233,307)247-47-88-73(28-108(262-88)197-54-163-114-121(197)173-135(155)178-130(114)207)275-290(231,305)244-44-85-70(25-105(259-85)193-50-159-110-116(151)157-49-158-117(110)193)273-279(220,294)235-34-75-60(199)15-95(249-75)194-51-160-111-118(194)170-132(152)175-127(111)204/h5-14,30-33,49-55,60-89,95-109,199H,15-29,34-48H2,1-4H3,(H,220,294)(H,221,295)(H,222,296)(H,223,297)(H,224,298)(H,225,299)(H,226,300)(H,227,301)(H,228,302)(H,229,303)(H,230,304)(H,231,305)(H,232,306)(H,233,307)(H2,146,165,209)(H2,147,166,210)(H2,148,167,211)(H2,149,168,212)(H2,150,169,213)(H2,151,157,158)(H,180,200,214)(H,181,201,215)(H,182,202,216)(H,183,203,217)(H2,218,219,293)(H3,152,170,175,204)(H3,153,171,176,205)(H3,154,172,177,206)(H3,155,173,178,207)(H3,156,174,179,208)
InChIKey
GFZFKWFOVFCDGM-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-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

4877.4043 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4878.4116 311.5
[M+Na]+ 4900.3935 311.5
[M-H]- 4876.3970 311.5
[M+NH4]+ 4895.4381 311.5
[M+K]+ 4916.3675 311.5
[M+H-H2O]+ 4860.4016 311.5
[M+HCOO]- 4922.4025 311.5
[M+CH3COO]- 4936.4182 311.5
[M+Na-2H]- 4898.3790 311.5
[M]+ 4877.4038 311.5
[M]- 4877.4048 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.