9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine

C15H20FN6O4P — CID 86640485

IUPAC9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
SMILESCOP1OC[C@H]2O[C@@H](n3cnc4c(N5CCC5)nc(N)nc43)[C@](C)(F)[C@@H]2O1
InChIInChI=1S/C15H20FN6O4P/c1-15(16)10-8(6-24-27(23-2)26-10)25-13(15)22-7-18-9-11(21-4-3-5-21)19-14(17)20-12(9)22/h7-8,10,13H,3-6H2,1-2H3,(H2,17,19,20)/t8-,10-,13-,15-,27?/m1/s1
InChIKeyFXVOOKPDNMMHJG-LEODMONMSA-N
MW398.34 g/mol
LogP1.53
Rot. Bonds3

About 9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine

9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine (PubChem CID 86640485) has the molecular formula C15H20FN6O4P and a molecular weight of 398.34 g/mol. Its IUPAC name is 9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine.

Molecular Properties

Compound Name9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
PubChem CID86640485
Molecular FormulaC15H20FN6O4P
Molecular Weight398.34 g/mol
Exact Mass398.13
IUPAC Name9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
SMILESCOP1OC[C@H]2O[C@@H](n3cnc4c(N5CCC5)nc(N)nc43)[C@](C)(F)[C@@H]2O1
InChIInChI=1S/C15H20FN6O4P/c1-15(16)10-8(6-24-27(23-2)26-10)25-13(15)22-7-18-9-11(21-4-3-5-21)19-14(17)20-12(9)22/h7-8,10,13H,3-6H2,1-2H3,(H2,17,19,20)/t8-,10-,13-,15-,27?/m1/s1
InChIKeyFXVOOKPDNMMHJG-LEODMONMSA-N
XLogP1.53
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine?
The IUPAC name of 9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine (CID 86640485) is 9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine.
What is the SMILES notation for 9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine?
The canonical SMILES for 9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine is COP1OC[C@H]2O[C@@H](n3cnc4c(N5CCC5)nc(N)nc43)[C@](C)(F)[C@@H]2O1.
What is the InChIKey of 9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine?
The InChIKey is FXVOOKPDNMMHJG-LEODMONMSA-N. The full InChI is InChI=1S/C15H20FN6O4P/c1-15(16)10-8(6-24-27(23-2)26-10)25-13(15)22-7-18-9-11(21-4-3-5-21)19-14(17)20-12(9)22/h7-8,10,13H,3-6H2,1-2H3,(H2,17,19,20)/t8-,10-,13-,15-,27?/m1/s1.
What are the key properties of 9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine?
9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine has a molecular weight of 398.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4aR,6R,7R,7aR)-7-fluoro-2-methoxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine is sourced from PubChem (CID 86640485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).