ISDA: 9TM1

A1JWP
CL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JWP

IUPAC Name: N-[(2S)-3-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-1-(methylamino)-1-oxidanylidene-propan-2-yl]-6-methoxy-3H-imidazo[4,5-b]pyridine-7-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCn1ccc(=O)[nH]c1=O)c1ccnc2[nH]cnc12

InChI: InChI=1S/C13H12N6O3/c20-9-2-5-19(13(22)18-9)6-4-15-12(21)8-1-3-14-11-10(8)16-7-17-11/h1-3,5,7H,4,6H2,(H,15,21)(H,14,16,17)(H,18,20,22)

InChI Key: OZXKBGKELMQAGU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H17 N7 O5

Molecular weight: 387.350

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(2~{S})-3-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-1-(methylamino)-1-oxidanylidene-propan-2-yl]-6-methoxy-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H17N7O5/c1-17-14(25)8(6-23-4-3-10(24)22-16(23)27)21-15(26)11-9(28-2)5-18-13-12(11)19-7-20-13/h3-5,7-8H,6H2,1-2H3,(H,17,25)(H,21,26)(H,18,19,20)(H,22,24,27)/t8-/m0/s1
InChIKey	InChI	1.06	JZNHAZVUBIUQBS-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)[C@H](CN1C=CC(=O)NC1=O)NC(=O)c2c(OC)cnc3[nH]cnc23
SMILES	CACTVS	3.385	CNC(=O)[CH](CN1C=CC(=O)NC1=O)NC(=O)c2c(OC)cnc3[nH]cnc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)[C@H](CN1C=CC(=O)NC1=O)NC(=O)c2c(cnc3c2nc[nH]3)OC
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)C(CN1C=CC(=O)NC1=O)NC(=O)c2c(cnc3c2nc[nH]3)OC

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