9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one

C17H17BrN5O6P — CID 174095114

IUPAC9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one
SMILESNc1nc2c(nc(Br)n2[C@@H]2OC3COP(O)O[C@H]3[C@@H]2O)c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H17BrN5O6P/c18-16-20-10-13(21-17(19)22(14(10)25)6-8-4-2-1-3-5-8)23(16)15-11(24)12-9(28-15)7-27-30(26)29-12/h1-5,9,11-12,15,24,26H,6-7H2,(H2,19,21)/t9?,11-,12+,15+,30?/m0/s1
InChIKeyPJNYWYKBWMWKKL-FPEZBGKJSA-N
MW498.23 g/mol
LogP0.88
Rot. Bonds3

About 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one

9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one (PubChem CID 174095114) has the molecular formula C17H17BrN5O6P and a molecular weight of 498.23 g/mol. Its IUPAC name is 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one.

Molecular Properties

Compound Name9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one
PubChem CID174095114
Molecular FormulaC17H17BrN5O6P
Molecular Weight498.23 g/mol
Exact Mass497.01
IUPAC Name9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one
SMILESNc1nc2c(nc(Br)n2[C@@H]2OC3COP(O)O[C@H]3[C@@H]2O)c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H17BrN5O6P/c18-16-20-10-13(21-17(19)22(14(10)25)6-8-4-2-1-3-5-8)23(16)15-11(24)12-9(28-15)7-27-30(26)29-12/h1-5,9,11-12,15,24,26H,6-7H2,(H2,19,21)/t9?,11-,12+,15+,30?/m0/s1
InChIKeyPJNYWYKBWMWKKL-FPEZBGKJSA-N
XLogP0.88
TPSA146.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.23
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one?
The IUPAC name of 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one (CID 174095114) is 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one.
What is the SMILES notation for 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one?
The canonical SMILES for 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one is Nc1nc2c(nc(Br)n2[C@@H]2OC3COP(O)O[C@H]3[C@@H]2O)c(=O)n1Cc1ccccc1.
What is the InChIKey of 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one?
The InChIKey is PJNYWYKBWMWKKL-FPEZBGKJSA-N. The full InChI is InChI=1S/C17H17BrN5O6P/c18-16-20-10-13(21-17(19)22(14(10)25)6-8-4-2-1-3-5-8)23(16)15-11(24)12-9(28-15)7-27-30(26)29-12/h1-5,9,11-12,15,24,26H,6-7H2,(H2,19,21)/t9?,11-,12+,15+,30?/m0/s1.
What are the key properties of 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one?
9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one has a molecular weight of 498.23 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-benzyl-8-bromopurin-6-one is sourced from PubChem (CID 174095114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).