9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine

C15H21FN5O6P — CID 45100792

IUPAC9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OC(C)C)O[C@H]2[C@@]1(C)F
InChIInChI=1S/C15H21FN5O6P/c1-7(2)26-28(22)24-5-8-10(27-28)15(3,16)13(25-8)21-6-18-9-11(21)19-14(17)20-12(9)23-4/h6-8,10,13H,5H2,1-4H3,(H2,17,19,20)/t8-,10-,13-,15-,28?/m1/s1
InChIKeyXPRCSXDWCAJWBW-GBIGWYSMSA-N
MW417.33 g/mol
LogP1.99
Rot. Bonds4

About 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine

9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine (PubChem CID 45100792) has the molecular formula C15H21FN5O6P and a molecular weight of 417.33 g/mol. Its IUPAC name is 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine.

Molecular Properties

Compound Name9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
PubChem CID45100792
Molecular FormulaC15H21FN5O6P
Molecular Weight417.33 g/mol
Exact Mass417.12
IUPAC Name9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OC(C)C)O[C@H]2[C@@]1(C)F
InChIInChI=1S/C15H21FN5O6P/c1-7(2)26-28(22)24-5-8-10(27-28)15(3,16)13(25-8)21-6-18-9-11(21)19-14(17)20-12(9)23-4/h6-8,10,13H,5H2,1-4H3,(H2,17,19,20)/t8-,10-,13-,15-,28?/m1/s1
InChIKeyXPRCSXDWCAJWBW-GBIGWYSMSA-N
XLogP1.99
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine?
The IUPAC name of 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine (CID 45100792) is 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine.
What is the SMILES notation for 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine?
The canonical SMILES for 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine is COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OC(C)C)O[C@H]2[C@@]1(C)F.
What is the InChIKey of 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine?
The InChIKey is XPRCSXDWCAJWBW-GBIGWYSMSA-N. The full InChI is InChI=1S/C15H21FN5O6P/c1-7(2)26-28(22)24-5-8-10(27-28)15(3,16)13(25-8)21-6-18-9-11(21)19-14(17)20-12(9)23-4/h6-8,10,13H,5H2,1-4H3,(H2,17,19,20)/t8-,10-,13-,15-,28?/m1/s1.
What are the key properties of 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine?
9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine has a molecular weight of 417.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine is sourced from PubChem (CID 45100792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).