ISDA: 9L69

A1EIP
ZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EIP

IUPAC Name: 2'3'-cGMP-UMP

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccn([C@H]2C[C@@H]3O[PH](=O)OC[C@@H]4C[C@@H](O[PH](=O)OC[C@H]3O2)[C@H](n2cnc3c(=O)nc[nH]c32)O4)c(=O)[nH]1

InChI: InChI=1S/C19H22N6O11P2/c26-13-1-2-24(19(28)23-13)14-4-10-12(34-14)6-32-38(30)36-11-3-9(5-31-37(29)35-10)33-18(11)25-8-22-15-16(25)20-7-21-17(15)27/h1-2,7-12,14,18,37-38H,3-6H2,(H,20,21,27)(H,23,26,28)/t9-,10-,11+,12+,14+,18+/m0/s1

InChI Key: SIIOOAUWODFRKT-TZICNBDWSA-N

Physiochemical Descriptor:

Formula: C19 H23 N7 O15 P2

Molecular weight: 651.371

Hydrogen Bond Acceptor: 20

Hydrogen Bond Donor: 7

Rotatable Bonds: 7

Heavy Atoms: 43

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-17-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-8-yl]pyrimidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H23N7O15P2/c20-18-23-14-9(15(30)24-18)21-5-26(14)17-13-10(28)6(38-17)3-36-42(32,33)40-12-7(4-37-43(34,35)41-13)39-16(11(12)29)25-2-1-8(27)22-19(25)31/h1-2,5-7,10-13,16-17,28-29H,3-4H2,(H,32,33)(H,34,35)(H,22,27,31)(H3,20,23,24,30)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1
InChIKey	InChI	1.06	ADNJBFPPBZBFRD-VMIOUTBZSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)N6C=CC(=O)NC6=O)c2N1
SMILES	CACTVS	3.385	NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)N6C=CC(=O)NC6=O)c2N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O)(O4)O)O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)O)O)NC(=NC2=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1nc2c(n1C3C4C(C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)N6C=CC(=O)NC6=O)O)O)NC(=NC2=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	162669050

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