ISDA: 6K6T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: C2I

IUPAC Name: 9-[(1R,6R,8R,9S,10R,15S,17R,18S)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3H-purin-6-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1nc[nH]c2c1ncn2[C@H]1C[C@H]2O[PH](=O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc[nH]c54)C[C@H]3O[PH](=O)OC[C@@H]2O1

InChI: InChI=1S/C20H22N8O10P2/c29-19-15-17(21-5-23-19)27(7-25-15)13-1-9-11(35-13)3-33-40(32)38-10-2-14(36-12(10)4-34-39(31)37-9)28-8-26-16-18(28)22-6-24-20(16)30/h5-14,39-40H,1-4H2,(H,21,23,29)(H,22,24,30)/t9-,10-,11-,12+,13-,14-/m1/s1

InChI Key: RDQWPYNRYJEOPV-YOVYLDAJSA-N

Physiochemical Descriptor:

Formula: C20 H22 N8 O14 P2

Molecular weight: 660.381

Hydrogen Bond Acceptor: 20

Hydrogen Bond Donor: 6

Rotatable Bonds: 6

Heavy Atoms: 44

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	9-[(1~{R},6~{R},8~{R},9~{S},10~{R},15~{S},17~{R},18~{S})-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3~{H}-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3~{H}-purin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H22N8O14P2/c29-11-13-7(39-19(11)27-5-25-9-15(27)21-3-23-17(9)31)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)30)28-6-26-10-16(28)22-4-24-18(10)32/h3-8,11-14,19-20,29-30H,1-2H2,(H,33,34)(H,35,36)(H,21,23,31)(H,22,24,32)/t7-,8+,11-,12-,13-,14-,19+,20+/m0/s1
InChIKey	InChI	1.03	VFTRASQVWRBMKD-PHSICLOESA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1[C@H]2O[P](O)(=O)OC[C@@H]3O[C@H]([C@@H](O)[C@H]3O[P](O)(=O)OC[C@H]2O[C@H]1n4cnc5C(=O)N=CNc45)n6cnc7C(=O)N=CNc67
SMILES	CACTVS	3.385	O[CH]1[CH]2O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(=O)OC[CH]2O[CH]1n4cnc5C(=O)N=CNc45)n6cnc7C(=O)N=CNc67
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1nc2c(n1[C@H]3[C@H]([C@@H]4[C@H](O3)COP(=O)(O[C@H]5[C@H](COP(=O)(O4)O)O[C@H]([C@H]5O)n6cnc7c6NC=NC7=O)O)O)NC=NC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)n6cnc7c6NC=NC7=O)O)O)NC=NC2=O

Chemical Database Mapping

Database	Reference ID
PubChem	146170529

Feedback Form