ISDA: 9NUG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B68

IUPAC Name: [(4R)-4-{(E)-[(4-carbamimidamidobutyl)imino]methyl}-6-methyl-5-oxo-4,5-dihydropyridin-3-yl]methyl dihydrogen phosphate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccncc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H22 N5 O5 P

Molecular weight: 359.318

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 6

Rotatable Bonds: 13

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4-{(E)-[(4-carbamimidamidobutyl)imino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits	3.1.0.0	[4-[(~{E})-4-carbamimidamidobutyliminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1c(/C=N/CCCCNC(=N)N)c(cnc1C)COP(=O)(O)O
InChI	InChI	1.06	InChI=1S/C13H22N5O5P/c1-9-12(19)11(7-16-4-2-3-5-17-13(14)15)10(6-18-9)8-23-24(20,21)22/h6-7,19H,2-5,8H2,1H3,(H4,14,15,17)(H2,20,21,22)/b16-7+
InChIKey	InChI	1.06	AYIQXZZWBXHVLD-FRKPEAEDSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=NCCCCNC(N)=N)c1O
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=NCCCCNC(N)=N)c1O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[H]/N=C(/N)\NCCCC/N=C/c1c(cnc(c1O)C)COP(=O)(O)O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCCNC(=N)N)O