1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C14H23N2O7P — CID 90704057

IUPAC1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(C[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1O)OCC
InChIInChI=1S/C14H23N2O7P/c1-4-21-24(20,22-5-2)8-11-10(17)6-12(23-11)16-7-9(3)13(18)15-14(16)19/h7,10-12,17H,4-6,8H2,1-3H3,(H,15,18,19)/t10-,11-,12?/m1/s1
InChIKeyVGJNLLZZRPXGDR-XFKKCKKNSA-N
MW362.32 g/mol
LogP0.76
Rot. Bonds7

About 1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 90704057) has the molecular formula C14H23N2O7P and a molecular weight of 362.32 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID90704057
Molecular FormulaC14H23N2O7P
Molecular Weight362.32 g/mol
Exact Mass362.12
IUPAC Name1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(C[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1O)OCC
InChIInChI=1S/C14H23N2O7P/c1-4-21-24(20,22-5-2)8-11-10(17)6-12(23-11)16-7-9(3)13(18)15-14(16)19/h7,10-12,17H,4-6,8H2,1-3H3,(H,15,18,19)/t10-,11-,12?/m1/s1
InChIKeyVGJNLLZZRPXGDR-XFKKCKKNSA-N
XLogP0.76
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R,5S)-4-(diethoxyphosphorylmethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 3009330
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
CID 18531019
CID 18531019
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphate
CID 172897616
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 132777756
1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 162358254
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 90704057) is 1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCOP(=O)(C[C@H]1OC(n2cc(C)c(=O)[nH]c2=O)C[C@H]1O)OCC.
What is the InChIKey of 1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is VGJNLLZZRPXGDR-XFKKCKKNSA-N. The full InChI is InChI=1S/C14H23N2O7P/c1-4-21-24(20,22-5-2)8-11-10(17)6-12(23-11)16-7-9(3)13(18)15-14(16)19/h7,10-12,17H,4-6,8H2,1-3H3,(H,15,18,19)/t10-,11-,12?/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 362.32 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 90704057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).