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

C14H18F2N5O6P — CID 175678053

IUPAC9-[(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
SMILESCC(C)OP1OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@H]2O1
InChIInChI=1S/C14H18F2N5O6P/c1-5(2)26-28-24-3-14(12(15)16)8(27-28)7(22)11(25-14)21-4-18-6-9(21)19-13(17)20-10(6)23/h4-5,7-8,11-12,22H,3H2,1-2H3,(H3,17,19,20,23)/t7-,8-,11-,14-,28?/m1/s1
InChIKeyYSIOYRVBMQRQOG-HQCJJDIBSA-N
MW421.30 g/mol
LogP0.66
Rot. Bonds4

About 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

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 (PubChem CID 175678053) has the molecular formula C14H18F2N5O6P and a molecular weight of 421.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID175678053
Molecular FormulaC14H18F2N5O6P
Molecular Weight421.30 g/mol
Exact Mass421.10
IUPAC Name9-[(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
SMILESCC(C)OP1OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@H]2O1
InChIInChI=1S/C14H18F2N5O6P/c1-5(2)26-28-24-3-14(12(15)16)8(27-28)7(22)11(25-14)21-4-18-6-9(21)19-13(17)20-10(6)23/h4-5,7-8,11-12,22H,3H2,1-2H3,(H3,17,19,20,23)/t7-,8-,11-,14-,28?/m1/s1
InChIKeyYSIOYRVBMQRQOG-HQCJJDIBSA-N
XLogP0.66
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 136987234
2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 174258871
1-[(4aR,6R,7S,7aR)-4a-(difluoromethyl)-7-fluoro-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 175678070
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
2-amino-9-[(1R,7S,8R,9R)-2,5-ditert-butyl-8-hydroxy-4,6,10-trioxa-2,5-disilatricyclo[5.3.0.01,3]decan-9-yl]-1H-purin-6-one
CID 137329030
2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137271328
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251
2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 136987295
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 135752493

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OP1OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is YSIOYRVBMQRQOG-HQCJJDIBSA-N. The full InChI is InChI=1S/C14H18F2N5O6P/c1-5(2)26-28-24-3-14(12(15)16)8(27-28)7(22)11(25-14)21-4-18-6-9(21)19-13(17)20-10(6)23/h4-5,7-8,11-12,22H,3H2,1-2H3,(H3,17,19,20,23)/t7-,8-,11-,14-,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 421.30 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175678053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).