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

C12H15FN5O6P — CID 45100790

IUPAC9-[(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-2-oxo-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)(O)O[C@H]2[C@@]1(C)F
InChIInChI=1S/C12H15FN5O6P/c1-12(13)7-5(3-22-25(19,20)24-7)23-10(12)18-4-15-6-8(18)16-11(14)17-9(6)21-2/h4-5,7,10H,3H2,1-2H3,(H,19,20)(H2,14,16,17)/t5-,7-,10-,12-/m1/s1
InChIKeySYUSODIXCBJNRD-GSWPYSDESA-N
MW375.25 g/mol
LogP0.56
Rot. Bonds2

About 9-[(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-2-oxo-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-2-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine (PubChem CID 45100790) has the molecular formula C12H15FN5O6P and a molecular weight of 375.25 g/mol. Its IUPAC name is 9-[(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-2-oxo-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-2-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
PubChem CID45100790
Molecular FormulaC12H15FN5O6P
Molecular Weight375.25 g/mol
Exact Mass375.07
IUPAC Name9-[(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-2-oxo-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)(O)O[C@H]2[C@@]1(C)F
InChIInChI=1S/C12H15FN5O6P/c1-12(13)7-5(3-22-25(19,20)24-7)23-10(12)18-4-15-6-8(18)16-11(14)17-9(6)21-2/h4-5,7,10H,3H2,1-2H3,(H,19,20)(H2,14,16,17)/t5-,7-,10-,12-/m1/s1
InChIKeySYUSODIXCBJNRD-GSWPYSDESA-N
XLogP0.56
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-2-oxo-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-2-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine (CID 45100790) is 9-[(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-2-oxo-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-2-hydroxy-7-methyl-2-oxo-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-2-hydroxy-7-methyl-2-oxo-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)(O)O[C@H]2[C@@]1(C)F.
What is the InChIKey of 9-[(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine?
The InChIKey is SYUSODIXCBJNRD-GSWPYSDESA-N. The full InChI is InChI=1S/C12H15FN5O6P/c1-12(13)7-5(3-22-25(19,20)24-7)23-10(12)18-4-15-6-8(18)16-11(14)17-9(6)21-2/h4-5,7,10H,3H2,1-2H3,(H,19,20)(H2,14,16,17)/t5-,7-,10-,12-/m1/s1.
What are the key properties of 9-[(4aR,6R,7R,7aR)-7-fluoro-2-hydroxy-7-methyl-2-oxo-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-2-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine has a molecular weight of 375.25 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 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-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine is sourced from PubChem (CID 45100790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).