1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione

C19H22FN2O8P — CID 166135534

IUPAC1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
SMILESCOCc1ccccc1COP1(=O)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)[C@H](F)[C@H]2O1
InChIInChI=1S/C19H22FN2O8P/c1-11-7-22(19(24)21-17(11)23)18-15(20)16-14(29-18)10-28-31(25,30-16)27-9-13-6-4-3-5-12(13)8-26-2/h3-7,14-16,18H,8-10H2,1-2H3,(H,21,23,24)/t14-,15+,16-,18-,31?/m0/s1
InChIKeyDAVPEBRUPWKXKV-FTKRZLBMSA-N
MW456.36 g/mol
LogP1.97
Rot. Bonds6

About 1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione

1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 166135534) has the molecular formula C19H22FN2O8P and a molecular weight of 456.36 g/mol. Its IUPAC name is 1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
PubChem CID166135534
Molecular FormulaC19H22FN2O8P
Molecular Weight456.36 g/mol
Exact Mass456.11
IUPAC Name1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
SMILESCOCc1ccccc1COP1(=O)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)[C@H](F)[C@H]2O1
InChIInChI=1S/C19H22FN2O8P/c1-11-7-22(19(24)21-17(11)23)18-15(20)16-14(29-18)10-28-31(25,30-16)27-9-13-6-4-3-5-12(13)8-26-2/h3-7,14-16,18H,8-10H2,1-2H3,(H,21,23,24)/t14-,15+,16-,18-,31?/m0/s1
InChIKeyDAVPEBRUPWKXKV-FTKRZLBMSA-N
XLogP1.97
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione (CID 166135534) is 1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione is COCc1ccccc1COP1(=O)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)[C@H](F)[C@H]2O1.
What is the InChIKey of 1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is DAVPEBRUPWKXKV-FTKRZLBMSA-N. The full InChI is InChI=1S/C19H22FN2O8P/c1-11-7-22(19(24)21-17(11)23)18-15(20)16-14(29-18)10-28-31(25,30-16)27-9-13-6-4-3-5-12(13)8-26-2/h3-7,14-16,18H,8-10H2,1-2H3,(H,21,23,24)/t14-,15+,16-,18-,31?/m0/s1.
What are the key properties of 1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 456.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,6S,7R,7aS)-7-fluoro-2-[[2-(methoxymethyl)phenyl]methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 166135534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).