1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C14H22FN2O7P — CID 163523357

IUPAC1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCCOP(=O)(CO[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1C)OCC
InChIInChI=1S/C14H22FN2O7P/c1-4-22-25(20,23-5-2)8-21-13-9(3)6-11(24-13)17-7-10(15)12(18)16-14(17)19/h7,9,11,13H,4-6,8H2,1-3H3,(H,16,18,19)/t9?,11-,13+/m0/s1
InChIKeyDMSSDSPWVNIDOW-DALSCRRLSA-N
MW380.31 g/mol
LogP1.80
Rot. Bonds8

About 1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 163523357) has the molecular formula C14H22FN2O7P and a molecular weight of 380.31 g/mol. Its IUPAC name is 1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID163523357
Molecular FormulaC14H22FN2O7P
Molecular Weight380.31 g/mol
Exact Mass380.11
IUPAC Name1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCCOP(=O)(CO[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1C)OCC
InChIInChI=1S/C14H22FN2O7P/c1-4-22-25(20,23-5-2)8-21-13-9(3)6-11(24-13)17-7-10(15)12(18)16-14(17)19/h7,9,11,13H,4-6,8H2,1-3H3,(H,16,18,19)/t9?,11-,13+/m0/s1
InChIKeyDMSSDSPWVNIDOW-DALSCRRLSA-N
XLogP1.80
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 59567442
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
1-[(2R,4S,5S)-5-ethoxy-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15227901
1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90704057
1-[(2R,4R,5S)-4-(diethoxyphosphorylmethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 3009330
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione
CID 10799340
5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 67771904
[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122185409
1-(5-ethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 142167597

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 163523357) is 1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione is CCOP(=O)(CO[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CC1C)OCC.
What is the InChIKey of 1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is DMSSDSPWVNIDOW-DALSCRRLSA-N. The full InChI is InChI=1S/C14H22FN2O7P/c1-4-22-25(20,23-5-2)8-21-13-9(3)6-11(24-13)17-7-10(15)12(18)16-14(17)19/h7,9,11,13H,4-6,8H2,1-3H3,(H,16,18,19)/t9?,11-,13+/m0/s1.
What are the key properties of 1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 380.31 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-5-(diethoxyphosphorylmethoxy)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 163523357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).