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- ChemComp-P2G: (2S,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)-6-(HYDROXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: P2G
NameName: (2S,4R,6R,6as)-4-(2-amino-6-oxo-1,6-dihydropurin-9-yl)-6-(hydroxymethyl)-tetrahydrofuro[3,4-D][1,3]dioxol-2-ylphosphoni
Synonyms: GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE

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Chemical information

Composition
Formula: C11H14N5O8P / Number of atoms: 39 / Formula weight: 375.231 / Formal charge: 0
Others

2ai3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P2G / Model coordinates PDB-ID: 2AI3
History
Create componentAug 4, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C4NC(=Nc1c4ncn1C3OC(C2OC(OC23)P(=O)(O)O)CO)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH]4O[CH](O[CH]34)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C4C(C(O3)CO)OC(O4)P(=O)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@H]4O[C@@H](O[C@@H]34)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[C@@H](O4)P(=O)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,5-,6-,9-,11+/m1/s1

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InChIKey

InChI 1.03GKAPYWCOOQBBHV-KXSYMAMXSA-N

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SYSTEMATIC NAME

ACDLabs 10.042',3'-O-(phosphonomethylidene)guanosine
OpenEye OEToolkits 1.5.0[(2S,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-2-yl]phosphonic acid

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PDB entries

Showing all 2 items

PDB-2ai3:
Purine nucleoside phosphorylase from calf spleen

PDB-4guk:
New crystal form structure of human NCS1

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