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

C13H16ClF3N3O5P — CID 175678070

IUPAC1-[(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
SMILESCC(C)OP1OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(N)nc3=O)[C@@H](F)[C@@H]2O1
InChIInChI=1S/C13H16ClF3N3O5P/c1-5(2)24-26-22-4-13(11(16)17)8(25-26)7(15)10(23-13)20-3-6(14)9(18)19-12(20)21/h3,5,7-8,10-11H,4H2,1-2H3,(H2,18,19,21)/t7-,8-,10+,13+,26?/m0/s1
InChIKeyBRYOQRTUWUTWOG-LJIRLYDDSA-N
MW417.71 g/mol
LogP2.42
Rot. Bonds4

About 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

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 (PubChem CID 175678070) has the molecular formula C13H16ClF3N3O5P and a molecular weight of 417.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID175678070
Molecular FormulaC13H16ClF3N3O5P
Molecular Weight417.71 g/mol
Exact Mass417.05
IUPAC Name1-[(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
SMILESCC(C)OP1OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(N)nc3=O)[C@@H](F)[C@@H]2O1
InChIInChI=1S/C13H16ClF3N3O5P/c1-5(2)24-26-22-4-13(11(16)17)8(25-26)7(15)10(23-13)20-3-6(14)9(18)19-12(20)21/h3,5,7-8,10-11H,4H2,1-2H3,(H2,18,19,21)/t7-,8-,10+,13+,26?/m0/s1
InChIKeyBRYOQRTUWUTWOG-LJIRLYDDSA-N
XLogP2.42
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.71
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one
CID 118299628
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
4-amino-5-chloro-1-[(2R,3S,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118299723
4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 25241175
propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate
CID 123176806
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 118294204
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
CID 118299633
4-amino-1-[(2R,3S,4R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one
CID 118302469
4-amino-5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118294355
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OP1OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(N)nc3=O)[C@@H](F)[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is BRYOQRTUWUTWOG-LJIRLYDDSA-N. The full InChI is InChI=1S/C13H16ClF3N3O5P/c1-5(2)24-26-22-4-13(11(16)17)8(25-26)7(15)10(23-13)20-3-6(14)9(18)19-12(20)21/h3,5,7-8,10-11H,4H2,1-2H3,(H2,18,19,21)/t7-,8-,10+,13+,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 417.71 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175678070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).