ISDA: 9Z4R

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C0R

IUPAC Name: 1-[(6-acetyl-2-oxo-2,3-dihydropteridin-4-yl)amino]-1-deoxy-D-ribitol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1nc2nccnc2c[nH]1

InChI: InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)

InChI Key: VWXIHLCLIOQWRA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H17 N5 O6

Molecular weight: 339.304

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 6

Rotatable Bonds: 12

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[(6-acetyl-2-oxo-2,3-dihydropteridin-4-yl)amino]-1-deoxy-D-ribitol
OpenEye OEToolkits	3.1.0.0	6-ethanoyl-4-[[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]amino]-3~{H}-pteridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(O)C(O)C(O)CNC=1NC(=O)N=C2N=CC(=NC2=1)C(C)=O
InChI	InChI	1.06	InChI=1S/C13H17N5O6/c1-5(20)6-2-14-11-9(16-6)12(18-13(24)17-11)15-3-7(21)10(23)8(22)4-19/h2,7-8,10,19,21-23H,3-4H2,1H3,(H2,14,15,17,18,24)/t7-,8+,10-/m0/s1
InChIKey	InChI	1.06	YKEOEQIZVGNSMT-XKSSXDPKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)C1=NC2=C(NC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)N=C2N=C1
SMILES	CACTVS	3.385	CC(=O)C1=NC2=C(NC[CH](O)[CH](O)[CH](O)CO)NC(=O)N=C2N=C1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(=O)C1=NC2=C(NC(=O)N=C2N=C1)NC[C@@H]([C@@H]([C@@H](CO)O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(=O)C1=NC2=C(NC(=O)N=C2N=C1)NCC(C(C(CO)O)O)O