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

C14H17FN5O6P — CID 144683674

IUPAC2-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
SMILESCC(C)O[P@@]1(=O)OCC2=C(O1)C(C)(F)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2
InChIInChI=1S/C14H17FN5O6P/c1-6(2)25-27(22)23-4-7-9(26-27)14(3,15)12(24-7)20-5-17-8-10(20)18-13(16)19-11(8)21/h5-6,12H,4H2,1-3H3,(H3,16,18,19,21)/t12-,14?,27-/m1/s1
InChIKeyCEVZWVXFIVWBII-KFKVMGHPSA-N
MW401.29 g/mol
LogP1.75
Rot. Bonds3

About 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

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 (PubChem CID 144683674) has the molecular formula C14H17FN5O6P and a molecular weight of 401.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID144683674
Molecular FormulaC14H17FN5O6P
Molecular Weight401.29 g/mol
Exact Mass401.09
IUPAC Name2-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
SMILESCC(C)O[P@@]1(=O)OCC2=C(O1)C(C)(F)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2
InChIInChI=1S/C14H17FN5O6P/c1-6(2)25-27(22)23-4-7-9(26-27)14(3,15)12(24-7)20-5-17-8-10(20)18-13(16)19-11(8)21/h5-6,12H,4H2,1-3H3,(H3,16,18,19,21)/t12-,14?,27-/m1/s1
InChIKeyCEVZWVXFIVWBII-KFKVMGHPSA-N
XLogP1.75
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[(4aR,6R)-4a-(difluoromethyl)-2-oxo-2-propan-2-yloxyspiro[6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-7,1'-cyclopropane]-6-yl]-2-amino-1H-purin-6-one
CID 152818833
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
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
2-amino-9-[3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 137062028
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
2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137062315
2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136980531
2-amino-9-[(1R,2S,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135445960
2-amino-9-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]-1H-purin-6-one
CID 135468005
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 163283558

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)O[P@@]1(=O)OCC2=C(O1)C(C)(F)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2.
What is the InChIKey of 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?
The InChIKey is CEVZWVXFIVWBII-KFKVMGHPSA-N. The full InChI is InChI=1S/C14H17FN5O6P/c1-6(2)25-27(22)23-4-7-9(26-27)14(3,15)12(24-7)20-5-17-8-10(20)18-13(16)19-11(8)21/h5-6,12H,4H2,1-3H3,(H3,16,18,19,21)/t12-,14?,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 401.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144683674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).