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

C13H17ClF2N3O7P — CID 118299921

IUPAC1-[(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
SMILESCC(C)OP1(=O)OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(N)nc3=O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C13H17ClF2N3O7P/c1-5(2)25-27(22)23-4-13(11(15)16)8(26-27)7(20)10(24-13)19-3-6(14)9(17)18-12(19)21/h3,5,7-8,10-11,20H,4H2,1-2H3,(H2,17,18,21)/t7-,8-,10+,13+,27?/m0/s1
InChIKeyOOQNABFFVWWPKR-LZZFTYIBSA-N
MW431.72 g/mol
LogP1.32
Rot. Bonds4

About 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

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 (PubChem CID 118299921) has the molecular formula C13H17ClF2N3O7P and a molecular weight of 431.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID118299921
Molecular FormulaC13H17ClF2N3O7P
Molecular Weight431.72 g/mol
Exact Mass431.05
IUPAC Name1-[(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
SMILESCC(C)OP1(=O)OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(N)nc3=O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C13H17ClF2N3O7P/c1-5(2)25-27(22)23-4-13(11(15)16)8(26-27)7(20)10(24-13)19-3-6(14)9(17)18-12(19)21/h3,5,7-8,10-11,20H,4H2,1-2H3,(H2,17,18,21)/t7-,8-,10+,13+,27?/m0/s1
InChIKeyOOQNABFFVWWPKR-LZZFTYIBSA-N
XLogP1.32
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.72
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OP1(=O)OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(N)nc3=O)[C@@H](O)[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is OOQNABFFVWWPKR-LZZFTYIBSA-N. The full InChI is InChI=1S/C13H17ClF2N3O7P/c1-5(2)25-27(22)23-4-13(11(15)16)8(26-27)7(20)10(24-13)19-3-6(14)9(17)18-12(19)21/h3,5,7-8,10-11,20H,4H2,1-2H3,(H2,17,18,21)/t7-,8-,10+,13+,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 431.72 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118299921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).