1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one

C12H16ClFN3O6P — CID 130211614

IUPAC1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
SMILESCC(C)O[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](F)(Cl)[C@@H]2O1
InChIInChI=1S/C12H16ClFN3O6P/c1-6(2)22-24(19)20-5-7-9(23-24)12(13,14)10(21-7)17-4-3-8(15)16-11(17)18/h3-4,6-7,9-10H,5H2,1-2H3,(H2,15,16,18)/t7-,9-,10-,12+,24-/m1/s1
InChIKeyHHGXDNMVUMDISF-OTKCTOKFSA-N
MW383.70 g/mol
LogP1.58
Rot. Bonds3

About 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one

1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one (PubChem CID 130211614) has the molecular formula C12H16ClFN3O6P and a molecular weight of 383.70 g/mol. Its IUPAC name is 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
PubChem CID130211614
Molecular FormulaC12H16ClFN3O6P
Molecular Weight383.70 g/mol
Exact Mass383.04
IUPAC Name1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
SMILESCC(C)O[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](F)(Cl)[C@@H]2O1
InChIInChI=1S/C12H16ClFN3O6P/c1-6(2)22-24(19)20-5-7-9(23-24)12(13,14)10(21-7)17-4-3-8(15)16-11(17)18/h3-4,6-7,9-10H,5H2,1-2H3,(H2,15,16,18)/t7-,9-,10-,12+,24-/m1/s1
InChIKeyHHGXDNMVUMDISF-OTKCTOKFSA-N
XLogP1.58
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one with MolForge

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Related Compounds

1-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 121324952
4-amino-1-(7-methyl-2-oxo-2-propan-2-yloxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)pyrimidin-2-one
CID 123973743
1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one
CID 71541749
1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 137469427
1-[(4aR,6R,7aR)-2-docosoxy-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 137469455
9-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-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 118126180
1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one
CID 126736180
(4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
CID 66576663
N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
CID 126715336
1-[(4aR,6R,7aR)-7,7-difluoro-2-[(2-methoxyphenyl)methoxy]-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 137469436
N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide
CID 126731199
propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate
CID 118391709

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
The IUPAC name of 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one (CID 130211614) is 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
The canonical SMILES for 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one is CC(C)O[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](F)(Cl)[C@@H]2O1.
What is the InChIKey of 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
The InChIKey is HHGXDNMVUMDISF-OTKCTOKFSA-N. The full InChI is InChI=1S/C12H16ClFN3O6P/c1-6(2)22-24(19)20-5-7-9(23-24)12(13,14)10(21-7)17-4-3-8(15)16-11(17)18/h3-4,6-7,9-10H,5H2,1-2H3,(H2,15,16,18)/t7-,9-,10-,12+,24-/m1/s1.
What are the key properties of 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one?
1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one has a molecular weight of 383.70 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 130211614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).