[3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid

C11H16N3O6P — CID 22211352

IUPAC[3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid
SMILESCc1cn(C2CC=C(P(=O)(O)O)OC2CO)c(=O)nc1N
InChIInChI=1S/C11H16N3O6P/c1-6-4-14(11(16)13-10(6)12)7-2-3-9(21(17,18)19)20-8(7)5-15/h3-4,7-8,15H,2,5H2,1H3,(H2,12,13,16)(H2,17,18,19)
InChIKeyMWIXWYFKDDFVCY-UHFFFAOYSA-N
MW317.24 g/mol
LogP-0.52
Rot. Bonds3

About [3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid

[3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid (PubChem CID 22211352) has the molecular formula C11H16N3O6P and a molecular weight of 317.24 g/mol. Its IUPAC name is [3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid.

Molecular Properties

Compound Name[3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid
PubChem CID22211352
Molecular FormulaC11H16N3O6P
Molecular Weight317.24 g/mol
Exact Mass317.08
IUPAC Name[3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid
SMILESCc1cn(C2CC=C(P(=O)(O)O)OC2CO)c(=O)nc1N
InChIInChI=1S/C11H16N3O6P/c1-6-4-14(11(16)13-10(6)12)7-2-3-9(21(17,18)19)20-8(7)5-15/h3-4,7-8,15H,2,5H2,1H3,(H2,12,13,16)(H2,17,18,19)
InChIKeyMWIXWYFKDDFVCY-UHFFFAOYSA-N
XLogP-0.52
TPSA147.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319
[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid
CID 22211347
4-amino-1-[5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 155454878
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;trihydroxy(sulfanylidene)-λ5-phosphane
CID 121380323
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-1-[(6S)-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidin-2-one
CID 171505178
4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 57212120
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 175232169
4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 97311787
4-amino-1-[(5S,6S,7R)-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]-5-methylpyrimidin-2-one
CID 24951111
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
4-amino-1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 26433555

Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid?
The IUPAC name of [3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid (CID 22211352) is [3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid.
What is the SMILES notation for [3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid?
The canonical SMILES for [3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid is Cc1cn(C2CC=C(P(=O)(O)O)OC2CO)c(=O)nc1N.
What is the InChIKey of [3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid?
The InChIKey is MWIXWYFKDDFVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N3O6P/c1-6-4-14(11(16)13-10(6)12)7-2-3-9(21(17,18)19)20-8(7)5-15/h3-4,7-8,15H,2,5H2,1H3,(H2,12,13,16)(H2,17,18,19).
What are the key properties of [3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid?
[3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid has a molecular weight of 317.24 g/mol, XLogP of -0.52, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid is sourced from PubChem (CID 22211352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).