CID 16197650

Dmtr-tgggaggtgggt-3'

Structural Information

Molecular Formula
C141H167N51O77P12
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC(C1=CC=CC=C1)(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C141H167N51O77P12/c1-56-31-181(138(205)178-119(56)194)88-19-64(193)76(246-88)34-234-270(208,209)260-68-23-92(185-48-154-101-111(185)162-130(143)170-122(101)197)250-79(68)37-240-276(220,221)266-74-29-98(191-54-160-107-117(191)168-136(149)176-128(107)203)256-85(74)43-243-277(222,223)264-70-25-94(187-50-156-103-113(187)164-132(145)172-124(103)199)251-80(70)38-237-271(210,211)258-65-20-89(182-32-57(2)120(195)179-139(182)206)247-77(65)35-235-273(214,215)262-69-24-93(186-49-155-102-112(186)163-131(144)171-123(102)198)254-83(69)41-241-279(226,227)267-73-28-97(190-53-159-106-116(190)167-135(148)175-127(106)202)253-82(73)40-239-274(216,217)261-67-22-91(184-47-153-100-109(142)151-46-152-110(100)184)249-78(67)36-236-275(218,219)263-72-27-96(189-52-158-105-115(189)166-134(147)174-126(105)201)255-84(72)42-242-280(228,229)268-75-30-99(192-55-161-108-118(192)169-137(150)177-129(108)204)257-86(75)44-244-278(224,225)265-71-26-95(188-51-157-104-114(188)165-133(146)173-125(104)200)252-81(71)39-238-272(212,213)259-66-21-90(183-33-58(3)121(196)180-140(183)207)248-87(66)45-245-281(230,231)269-141(59-9-7-6-8-10-59,60-11-15-62(232-4)16-12-60)61-13-17-63(233-5)18-14-61/h6-18,31-33,46-55,64-99,193H,19-30,34-45H2,1-5H3,(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H2,142,151,152)(H,178,194,205)(H,179,195,206)(H,180,196,207)(H3,143,162,170,197)(H3,144,163,171,198)(H3,145,164,172,199)(H3,146,165,173,200)(H3,147,166,174,201)(H3,148,167,175,202)(H3,149,168,176,203)(H3,150,169,177,204)
InChIKey
LHBGQYXDJMPHIE-UHFFFAOYSA-N
Compound name
[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-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-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-[[[bis(4-methoxyphenyl)-phenylmethoxy]-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-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-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4177.7573 Da
Monoisotopic Mass

-21.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4178.7646 309.6
[M+Na]+ 4200.7465 309.9
[M-H]- 4176.7500 309.6
[M+NH4]+ 4195.7911 309.7
[M+K]+ 4216.7205 309.7
[M+H-H2O]+ 4160.7546 309.5
[M+HCOO]- 4222.7555 309.7
[M+CH3COO]- 4236.7712 309.8
[M+Na-2H]- 4198.7320 310.2
[M]+ 4177.7568 309.8
[M]- 4177.7578 309.8
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.