9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine

C12H23N5O7P+ — CID 118486618

IUPAC9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine
SMILESCOC1C(N2C3=C(NC2OC)C(N)NCN3)O[C@@H]2CO[P+](O)(O)O[C@@H]12
InChIInChI=1S/C12H23N5O7P/c1-20-8-7-5(3-22-25(18,19)24-7)23-11(8)17-10-6(16-12(17)21-2)9(13)14-4-15-10/h5,7-9,11-12,14-16,18-19H,3-4,13H2,1-2H3/q+1/t5-,7-,8?,9?,11?,12?/m1/s1
InChIKeyIECSFUOMWDLCFZ-YPYYWGTJSA-N
MW380.32 g/mol
LogP-2.76
Rot. Bonds3

About 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine

9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine (PubChem CID 118486618) has the molecular formula C12H23N5O7P+ and a molecular weight of 380.32 g/mol. Its IUPAC name is 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine.

Molecular Properties

Compound Name9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine
PubChem CID118486618
Molecular FormulaC12H23N5O7P+
Molecular Weight380.32 g/mol
Exact Mass380.13
IUPAC Name9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine
SMILESCOC1C(N2C3=C(NC2OC)C(N)NCN3)O[C@@H]2CO[P+](O)(O)O[C@@H]12
InChIInChI=1S/C12H23N5O7P/c1-20-8-7-5(3-22-25(18,19)24-7)23-11(8)17-10-6(16-12(17)21-2)9(13)14-4-15-10/h5,7-9,11-12,14-16,18-19H,3-4,13H2,1-2H3/q+1/t5-,7-,8?,9?,11?,12?/m1/s1
InChIKeyIECSFUOMWDLCFZ-YPYYWGTJSA-N
XLogP-2.76
TPSA151.96 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500380.32
LogP ≤ 5-2.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine?
The IUPAC name of 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine (CID 118486618) is 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine.
What is the SMILES notation for 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine?
The canonical SMILES for 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine is COC1C(N2C3=C(NC2OC)C(N)NCN3)O[C@@H]2CO[P+](O)(O)O[C@@H]12.
What is the InChIKey of 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine?
The InChIKey is IECSFUOMWDLCFZ-YPYYWGTJSA-N. The full InChI is InChI=1S/C12H23N5O7P/c1-20-8-7-5(3-22-25(18,19)24-7)23-11(8)17-10-6(16-12(17)21-2)9(13)14-4-15-10/h5,7-9,11-12,14-16,18-19H,3-4,13H2,1-2H3/q+1/t5-,7-,8?,9?,11?,12?/m1/s1.
What are the key properties of 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine?
9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine has a molecular weight of 380.32 g/mol, XLogP of -2.76, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4aR,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-methoxy-1,2,3,6,7,8-hexahydropurin-6-amine is sourced from PubChem (CID 118486618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).