9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one

C17H23FN5O6P — CID 135927188

IUPAC9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
SMILESC[C@@]1(F)[C@@H]2O[P@@](=O)(OC3CCCCC3)OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C17H23FN5O6P/c1-17(18)12-10(7-26-30(25,29-12)28-9-5-3-2-4-6-9)27-15(17)23-8-20-11-13(23)21-16(19)22-14(11)24/h8-10,12,15H,2-7H2,1H3,(H3,19,21,22,24)/t10-,12-,15-,17-,30-/m1/s1
InChIKeyAUKSWSYKLHIOJG-QOOYFGEHSA-N
MW443.37 g/mol
LogP2.20
Rot. Bonds3

About 9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one

9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one (PubChem CID 135927188) has the molecular formula C17H23FN5O6P and a molecular weight of 443.37 g/mol. Its IUPAC name is 9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
PubChem CID135927188
Molecular FormulaC17H23FN5O6P
Molecular Weight443.37 g/mol
Exact Mass443.14
IUPAC Name9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
SMILESC[C@@]1(F)[C@@H]2O[P@@](=O)(OC3CCCCC3)OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C17H23FN5O6P/c1-17(18)12-10(7-26-30(25,29-12)28-9-5-3-2-4-6-9)27-15(17)23-8-20-11-13(23)21-16(19)22-14(11)24/h8-10,12,15H,2-7H2,1H3,(H3,19,21,22,24)/t10-,12-,15-,17-,30-/m1/s1
InChIKeyAUKSWSYKLHIOJG-QOOYFGEHSA-N
XLogP2.20
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one with MolForge

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Related Compounds

9-[(2S,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
CID 45102496
9-[(4aR,6R,7R,7aR)-2-cyclopentyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
CID 71451504
9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
CID 135867649
9-[(2R,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-(azetidin-1-yl)purin-2-amine
CID 53325897
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-(azetidin-1-yl)purin-2-amine
CID 45102423
9-[(2R,4aR,6R,7R,7aR)-2-(cyclopropylmethoxy)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
CID 45102569
S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate
CID 136987864
2-amino-9-[(4aR,6R)-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 166570883
9-[(2S,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-ethoxypurin-2-amine
CID 45102284
2-amino-9-[(2R,6R)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,6-dihydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 144683674
ethyl 3-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;ethyl 3-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;ethyl 3-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate
CID 159138338
9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine
CID 45102352

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one?
The IUPAC name of 9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one (CID 135927188) is 9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one?
The canonical SMILES for 9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one is C[C@@]1(F)[C@@H]2O[P@@](=O)(OC3CCCCC3)OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one?
The InChIKey is AUKSWSYKLHIOJG-QOOYFGEHSA-N. The full InChI is InChI=1S/C17H23FN5O6P/c1-17(18)12-10(7-26-30(25,29-12)28-9-5-3-2-4-6-9)27-15(17)23-8-20-11-13(23)21-16(19)22-14(11)24/h8-10,12,15H,2-7H2,1H3,(H3,19,21,22,24)/t10-,12-,15-,17-,30-/m1/s1.
What are the key properties of 9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one?
9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one has a molecular weight of 443.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one is sourced from PubChem (CID 135927188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).