CID 16197654

Dmtr-tgggaggt-3'

Structural Information

Molecular Formula
C101H118N34O52P8
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)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)O
InChI
InChI=1S/C101H118N34O52P8/c1-43-26-128(99(144)126-87(43)137)66-18-50(136)58(172-66)28-164-188(146,147)181-53-21-69(131-38-111-75-82(131)116-94(103)121-89(75)139)175-60(53)30-168-192(154,155)185-56-24-72(134-41-114-78-85(134)119-97(106)124-92(78)142)177-62(56)32-167-190(150,151)182-52-20-68(130-37-110-74-80(102)108-36-109-81(74)130)174-59(52)29-165-191(152,153)183-55-23-71(133-40-113-77-84(133)118-96(105)123-91(77)141)178-63(55)33-169-194(158,159)186-57-25-73(135-42-115-79-86(135)120-98(107)125-93(79)143)179-64(57)34-170-193(156,157)184-54-22-70(132-39-112-76-83(132)117-95(104)122-90(76)140)176-61(54)31-166-189(148,149)180-51-19-67(129-27-44(2)88(138)127-100(129)145)173-65(51)35-171-195(160,161)187-101(45-8-6-5-7-9-45,46-10-14-48(162-3)15-11-46)47-12-16-49(163-4)17-13-47/h5-17,26-27,36-42,50-73,136H,18-25,28-35H2,1-4H3,(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H2,102,108,109)(H,126,137,144)(H,127,138,145)(H3,103,116,121,139)(H3,104,117,122,140)(H3,105,118,123,141)(H3,106,119,124,142)(H3,107,120,125,143)
InChIKey
CHCIYAUJBJQLSS-UHFFFAOYSA-N
Compound name
[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] [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

2886.5535 Da
Monoisotopic Mass

-12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2887.5608 265.9
[M+Na]+ 2909.5427 271.4
[M-H]- 2885.5462 266.6
[M+NH4]+ 2904.5873 268.0
[M+K]+ 2925.5167 268.9
[M+H-H2O]+ 2869.5508 265.6
[M+HCOO]- 2931.5517 268.7
[M+CH3COO]- 2945.5674 269.7
[M+Na-2H]- 2907.5282 275.1
[M]+ 2886.5530 269.9
[M]- 2886.5540 269.9
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

No patent data available for this compound.