1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione

C17H18FN2O7P — CID 45102210

IUPAC1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(F)[C@@H]2O[P@@](=O)(OCc3ccccc3)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H18FN2O7P/c1-17(18)14-12(26-15(17)20-8-7-13(21)19-16(20)22)10-25-28(23,27-14)24-9-11-5-3-2-4-6-11/h2-8,12,14-15H,9-10H2,1H3,(H,19,21,22)/t12-,14-,15-,17-,28+/m1/s1
InChIKeyQRNXBCUGGVIJMS-AJSFTMNXSA-N
MW412.31 g/mol
LogP1.90
Rot. Bonds4

About 1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione

1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione (PubChem CID 45102210) has the molecular formula C17H18FN2O7P and a molecular weight of 412.31 g/mol. Its IUPAC name is 1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
PubChem CID45102210
Molecular FormulaC17H18FN2O7P
Molecular Weight412.31 g/mol
Exact Mass412.08
IUPAC Name1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(F)[C@@H]2O[P@@](=O)(OCc3ccccc3)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H18FN2O7P/c1-17(18)14-12(26-15(17)20-8-7-13(21)19-16(20)22)10-25-28(23,27-14)24-9-11-5-3-2-4-6-11/h2-8,12,14-15H,9-10H2,1H3,(H,19,21,22)/t12-,14-,15-,17-,28+/m1/s1
InChIKeyQRNXBCUGGVIJMS-AJSFTMNXSA-N
XLogP1.90
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione (CID 45102210) is 1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione is C[C@@]1(F)[C@@H]2O[P@@](=O)(OCc3ccccc3)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
The InChIKey is QRNXBCUGGVIJMS-AJSFTMNXSA-N. The full InChI is InChI=1S/C17H18FN2O7P/c1-17(18)14-12(26-15(17)20-8-7-13(21)19-16(20)22)10-25-28(23,27-14)24-9-11-5-3-2-4-6-11/h2-8,12,14-15H,9-10H2,1H3,(H,19,21,22)/t12-,14-,15-,17-,28+/m1/s1.
What are the key properties of 1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione?
1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione has a molecular weight of 412.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenylmethoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 45102210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).