ISDA: 9YRD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CY0

IUPAC Name: 1-(5-deoxy-3-O-phosphono-alpha-L-arabinofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione

Formal Charge: 0

Type: RNA linking

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccn([C@H]2CCCO2)c(=O)[nH]1

InChI: InChI=1S/C8H10N2O3/c11-6-3-4-10(8(12)9-6)7-2-1-5-13-7/h3-4,7H,1-2,5H2,(H,9,11,12)/t7-/m1/s1

InChI Key: CWWIKVUHBBTKHC-SSDOTTSWSA-N

Physiochemical Descriptor:

Formula: C10 H15 N2 O8 P

Molecular weight: 322.208

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-(5-deoxy-3-O-phosphono-alpha-L-arabinofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits	3.1.0.0	[(2~{S},3~{R},4~{R},5~{R})-2-methyl-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)OC1C(C)OC(N2C=C(C)C(=O)NC2=O)C1O
InChI	InChI	1.06	InChI=1S/C10H15N2O8P/c1-4-3-12(10(15)11-8(4)14)9-6(13)7(5(2)19-9)20-21(16,17)18/h3,5-7,9,13H,1-2H3,(H,11,14,15)(H2,16,17,18)/t5-,6+,7-,9+/m0/s1
InChIKey	InChI	1.06	HRWNUYQJWGICCU-VOQBNFLRSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1O[C@H]([C@H](O)[C@H]1O[P](O)(O)=O)N2C=C(C)C(=O)NC2=O
SMILES	CACTVS	3.385	C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)N2C=C(C)C(=O)NC2=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1[C@@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)C)O)OP(=O)(O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC1C(C(C(O1)N2C=C(C(=O)NC2=O)C)O)OP(=O)(O)O