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

C11H17N2O7P — CID 14859434

IUPAC[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid
SMILESCc1cn([C@H]2C[C@H](CP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H17N2O7P/c1-6-3-13(11(16)12-10(6)15)9-2-7(5-21(17,18)19)8(4-14)20-9/h3,7-9,14H,2,4-5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8-,9-/m1/s1
InChIKeyHQWMRNSFBVDKQO-IWSPIJDZSA-N
MW320.24 g/mol
LogP-1.08
Rot. Bonds4

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

[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid (PubChem CID 14859434) has the molecular formula C11H17N2O7P and a molecular weight of 320.24 g/mol. Its IUPAC name is [(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid
PubChem CID14859434
Molecular FormulaC11H17N2O7P
Molecular Weight320.24 g/mol
Exact Mass320.08
IUPAC Name[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid
SMILESCc1cn([C@H]2C[C@H](CP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H17N2O7P/c1-6-3-13(11(16)12-10(6)15)9-2-7(5-21(17,18)19)8(4-14)20-9/h3,7-9,14H,2,4-5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8-,9-/m1/s1
InChIKeyHQWMRNSFBVDKQO-IWSPIJDZSA-N
XLogP-1.08
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid with MolForge

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Related Compounds

1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
1-[(2R,4R,5S)-4-(diethoxyphosphorylmethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 3009330
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
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21120354
1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14035977
1-[(2R,5R)-4-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145514
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
dihydroxy(oxo)phosphanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67825426

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid?
The IUPAC name of [(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid (CID 14859434) is [(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid.
What is the SMILES notation for [(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid?
The canonical SMILES for [(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid is Cc1cn([C@H]2C[C@H](CP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid?
The InChIKey is HQWMRNSFBVDKQO-IWSPIJDZSA-N. The full InChI is InChI=1S/C11H17N2O7P/c1-6-3-13(11(16)12-10(6)15)9-2-7(5-21(17,18)19)8(4-14)20-9/h3,7-9,14H,2,4-5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8-,9-/m1/s1.
What are the key properties of [(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid?
[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid has a molecular weight of 320.24 g/mol, XLogP of -1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid is sourced from PubChem (CID 14859434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).