ISDA: 8QKP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: SSU

IUPAC Name: URIDINE-5'-PHOSPHOROTHIOATE

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: C9 H13 N2 O8 P S

Molecular weight: 340.247

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 5

Rotatable Bonds: 8

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	5'-O-thiophosphonouridine
OpenEye OEToolkits	1.5.0	1-[(2R,3R,4S,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3,4-dihydroxy-oxolan-2-yl]pyrimidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=S)(O)O
SMILES_CANONICAL	CACTVS	3.341	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O
SMILES	CACTVS	3.341	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=S)N2C=CC(=O)NC2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=S)(O)O)O)O
SMILES	OpenEye OEToolkits	1.5.0	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=S)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C9H13N2O8PS/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(19-8)3-18-20(16,17)21/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1
InChIKey	InChI	1.03	NSEBKRRODBXALJ-XVFCMESISA-N

Chemical Database Mapping

Database	Reference ID
PubChem	10404968
SureChEMBL	2706641,6886734