CID 135563750

N(2)-(adp-d-ribosyl)-gtp

Structural Information

Molecular Formula
C25H37N10O27P5
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)NC5=NC6=C(C(=O)N5)N=CN6[C@H]7[C@@H]([C@@H]([C@H](O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O)O)O)N
InChI
InChI=1S/C25H37N10O27P5/c26-18-10-19(28-4-27-18)34(5-29-10)23-16(40)13(37)8(58-23)2-55-65(48,49)61-64(46,47)54-1-7-12(36)15(39)22(57-7)33-25-31-20-11(21(42)32-25)30-6-35(20)24-17(41)14(38)9(59-24)3-56-66(50,51)62-67(52,53)60-63(43,44)45/h4-9,12-17,22-24,36-41H,1-3H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H2,26,27,28)(H2,43,44,45)(H2,31,32,33,42)/t7-,8-,9-,12-,13-,14-,15-,16-,17-,22?,23-,24-/m1/s1
InChIKey
ISGNGIJZGAYVLX-SMYGHKHBSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1064.0518 Da
Monoisotopic Mass

-11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.0591 273.4
[M+Na]+ 1087.0410 279.1
[M-H]- 1063.0445 272.6
[M+NH4]+ 1082.0856 273.9
[M+K]+ 1103.0150 281.1
[M+H-H2O]+ 1047.0491 264.5
[M+HCOO]- 1109.0500 274.5
[M+CH3COO]- 1123.0657 276.9
[M+Na-2H]- 1085.0265 260.1
[M]+ 1064.0513 257.9
[M]- 1064.0523 257.9
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.