9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine

C13H24N6O6PS+ — CID 136991196

IUPAC9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine
SMILESCO[C@@H]1[C@H](N2C3=C(NC2SCCN)C(N)=NCN3)OC2CO[P+](O)(O)O[C@@H]21
InChIInChI=1S/C13H24N6O6PS/c1-22-9-8-6(4-23-26(20,21)25-8)24-12(9)19-11-7(10(15)16-5-17-11)18-13(19)27-3-2-14/h6,8-9,12-13,17-18,20-21H,2-5,14H2,1H3,(H2,15,16)/q+1/t6?,8-,9-,12+,13?/m0/s1
InChIKeyAVFSAZGLBJVKKQ-FRNGPWKZSA-N
MW423.41 g/mol
LogP-2.23
Rot. Bonds5

About 9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine

9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine (PubChem CID 136991196) has the molecular formula C13H24N6O6PS+ and a molecular weight of 423.41 g/mol. Its IUPAC name is 9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine.

Molecular Properties

Compound Name9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine
PubChem CID136991196
Molecular FormulaC13H24N6O6PS+
Molecular Weight423.41 g/mol
Exact Mass423.12
IUPAC Name9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine
SMILESCO[C@@H]1[C@H](N2C3=C(NC2SCCN)C(N)=NCN3)OC2CO[P+](O)(O)O[C@@H]21
InChIInChI=1S/C13H24N6O6PS/c1-22-9-8-6(4-23-26(20,21)25-8)24-12(9)19-11-7(10(15)16-5-17-11)18-13(19)27-3-2-14/h6,8-9,12-13,17-18,20-21H,2-5,14H2,1H3,(H2,15,16)/q+1/t6?,8-,9-,12+,13?/m0/s1
InChIKeyAVFSAZGLBJVKKQ-FRNGPWKZSA-N
XLogP-2.23
TPSA169.08 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500423.41
LogP ≤ 5-2.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine?
The IUPAC name of 9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine (CID 136991196) is 9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine.
What is the SMILES notation for 9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine?
The canonical SMILES for 9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine is CO[C@@H]1[C@H](N2C3=C(NC2SCCN)C(N)=NCN3)OC2CO[P+](O)(O)O[C@@H]21.
What is the InChIKey of 9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine?
The InChIKey is AVFSAZGLBJVKKQ-FRNGPWKZSA-N. The full InChI is InChI=1S/C13H24N6O6PS/c1-22-9-8-6(4-23-26(20,21)25-8)24-12(9)19-11-7(10(15)16-5-17-11)18-13(19)27-3-2-14/h6,8-9,12-13,17-18,20-21H,2-5,14H2,1H3,(H2,15,16)/q+1/t6?,8-,9-,12+,13?/m0/s1.
What are the key properties of 9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine?
9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine has a molecular weight of 423.41 g/mol, XLogP of -2.23, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6R,7S,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(2-aminoethylsulfanyl)-2,3,7,8-tetrahydropurin-6-amine is sourced from PubChem (CID 136991196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).