[(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate

C11H15N2O8P-2 — CID 510136

IUPAC[(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
SMILESCc1cn([C@H]2C[C@H](CO)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H17N2O8P/c1-6-3-13(11(16)12-10(6)15)9-2-7(4-14)8(21-9)5-20-22(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,12,15,16)(H2,17,18,19)/p-2/t7-,8-,9-/m1/s1
InChIKeyPJHBWHSSFZJDCP-IWSPIJDZSA-L
MW334.22 g/mol
LogP-2.41
Rot. Bonds5

About [(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate

[(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate (PubChem CID 510136) has the molecular formula C11H15N2O8P-2 and a molecular weight of 334.22 g/mol. Its IUPAC name is [(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
PubChem CID510136
Molecular FormulaC11H15N2O8P-2
Molecular Weight334.22 g/mol
Exact Mass334.06
IUPAC Name[(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
SMILESCc1cn([C@H]2C[C@H](CO)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H17N2O8P/c1-6-3-13(11(16)12-10(6)15)9-2-7(4-14)8(21-9)5-20-22(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,12,15,16)(H2,17,18,19)/p-2/t7-,8-,9-/m1/s1
InChIKeyPJHBWHSSFZJDCP-IWSPIJDZSA-L
XLogP-2.41
TPSA156.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 5-2.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 15956514
[(2S,3R,5R)-3-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 510130
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
[(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
[(2R,3R,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 46936617
azanium [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate
CID 11124588
CID 18531019
CID 18531019

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The IUPAC name of [(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate (CID 510136) is [(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate.
What is the SMILES notation for [(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The canonical SMILES for [(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate is Cc1cn([C@H]2C[C@H](CO)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The InChIKey is PJHBWHSSFZJDCP-IWSPIJDZSA-L. The full InChI is InChI=1S/C11H17N2O8P/c1-6-3-13(11(16)12-10(6)15)9-2-7(4-14)8(21-9)5-20-22(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,12,15,16)(H2,17,18,19)/p-2/t7-,8-,9-/m1/s1.
What are the key properties of [(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
[(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate has a molecular weight of 334.22 g/mol, XLogP of -2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 510136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).