Structural Complex
Chemical ID: B8N
IUPAC Name: (2~{R})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
Formal Charge: 0
Type: RNA linking
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]cc([C@H]2CCCO2)c(=O)[nH]1
InChI: InChI=1S/C8H10N2O3/c11-7-5(4-9-8(12)10-7)6-2-1-3-13-6/h4,6H,1-3H2,(H2,9,10,11,12)/t6-/m1/s1
InChI Key: YRMMFKUTSWTZND-ZCFIWIBFSA-N
Physiochemical Descriptor:
Formula: C14 H22 N3 O11 P
Molecular weight: 439.312
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 6
Rotatable Bonds: 14
Heavy Atoms: 29
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.6 (2~{R})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C14H22N3O11P/c1-16-4-6(12(20)17(14(16)23)3-2-7(15)13(21)22)11-10(19)9(18)8(28-11)5-27-29(24,25)26/h4,7-11,18-19H,2-3,5,15H2,1H3,(H,21,22)(H2,24,25,26)/t7-,8-,9-,10-,11+/m1/s1
InChIKey InChI 1.03 BVRIEBGMUPJSJF-ILAIQSSSSA-N
SMILES_CANONICAL CACTVS 3.385 CN1C=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N(CC[C@@H](N)C(O)=O)C1=O
SMILES CACTVS 3.385 CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N(CC[CH](N)C(O)=O)C1=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 CN1C=C(C(=O)N(C1=O)CC[C@H](C(=O)O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
SMILES OpenEye OEToolkits 2.0.6 CN1C=C(C(=O)N(C1=O)CCC(C(=O)O)N)C2C(C(C(O2)COP(=O)(O)O)O)O
Chemical Database Mapping
Database Reference ID
PubChem 137348987
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