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

C16H20F2N5O6P — CID 152818833

IUPAC9-[(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
SMILESCC(C)OP1(=O)OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C3(CC3)C2O1
InChIInChI=1S/C16H20F2N5O6P/c1-7(2)28-30(25)26-5-16(12(17)18)11(29-30)15(3-4-15)13(27-16)23-6-20-8-9(23)21-14(19)22-10(8)24/h6-7,11-13H,3-5H2,1-2H3,(H3,19,21,22,24)/t11?,13-,16-,30?/m1/s1
InChIKeySTCSYBCQUOVXQE-YXPLMXDTSA-N
MW447.34 g/mol
LogP1.96
Rot. Bonds4

About 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

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 (PubChem CID 152818833) has the molecular formula C16H20F2N5O6P and a molecular weight of 447.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID152818833
Molecular FormulaC16H20F2N5O6P
Molecular Weight447.34 g/mol
Exact Mass447.11
IUPAC Name9-[(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
SMILESCC(C)OP1(=O)OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C3(CC3)C2O1
InChIInChI=1S/C16H20F2N5O6P/c1-7(2)28-30(25)26-5-16(12(17)18)11(29-30)15(3-4-15)13(27-16)23-6-20-8-9(23)21-14(19)22-10(8)24/h6-7,11-13H,3-5H2,1-2H3,(H3,19,21,22,24)/t11?,13-,16-,30?/m1/s1
InChIKeySTCSYBCQUOVXQE-YXPLMXDTSA-N
XLogP1.96
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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,7R,7aR)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
CID 175678053
1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione
CID 118302522
9-[(2R,4aS,6S,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 156681211
9-[(2R,4aS,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 118019501
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
1-[(4aR,6R,7S,7aS)-4a-(difluoromethyl)-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-chloropyrimidin-2-one
CID 118299921
1-[(4aR,7aR)-4a-(difluoromethyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
CID 171568374
1-[4a-(difluoromethyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-chloropyrimidin-2-one
CID 123874285
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OP1(=O)OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C3(CC3)C2O1.
What is the InChIKey of 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?
The InChIKey is STCSYBCQUOVXQE-YXPLMXDTSA-N. The full InChI is InChI=1S/C16H20F2N5O6P/c1-7(2)28-30(25)26-5-16(12(17)18)11(29-30)15(3-4-15)13(27-16)23-6-20-8-9(23)21-14(19)22-10(8)24/h6-7,11-13H,3-5H2,1-2H3,(H3,19,21,22,24)/t11?,13-,16-,30?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 447.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 152818833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).