[1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid

C14H22N3O5P — CID 46894295

IUPAC[1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid
SMILESCC1=C(C)CC(COCP(=O)(O)O)(Cn2ccc(N)nc2=O)C1
InChIInChI=1S/C14H22N3O5P/c1-10-5-14(6-11(10)2,8-22-9-23(19,20)21)7-17-4-3-12(15)16-13(17)18/h3-4H,5-9H2,1-2H3,(H2,15,16,18)(H2,19,20,21)
InChIKeySORWPSZCNKZLGX-UHFFFAOYSA-N
MW343.32 g/mol
LogP1.09
Rot. Bonds6

About [1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid

[1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid (PubChem CID 46894295) has the molecular formula C14H22N3O5P and a molecular weight of 343.32 g/mol. Its IUPAC name is [1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid
PubChem CID46894295
Molecular FormulaC14H22N3O5P
Molecular Weight343.32 g/mol
Exact Mass343.13
IUPAC Name[1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid
SMILESCC1=C(C)CC(COCP(=O)(O)O)(Cn2ccc(N)nc2=O)C1
InChIInChI=1S/C14H22N3O5P/c1-10-5-14(6-11(10)2,8-22-9-23(19,20)21)7-17-4-3-12(15)16-13(17)18/h3-4H,5-9H2,1-2H3,(H2,15,16,18)(H2,19,20,21)
InChIKeySORWPSZCNKZLGX-UHFFFAOYSA-N
XLogP1.09
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid with MolForge

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Related Compounds

4-(4-amino-2-oxopyrimidin-1-yl)but-2-ynoxymethylphosphonic acid
CID 3009334
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;sulfane
CID 157233007
[5-[(4-amino-2-oxopyrimidin-1-yl)methyl]oxolan-2-yl]-methylphosphinic acid
CID 59942649
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid
CID 174487238
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 24763733
1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid
CID 90410031
adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 174796348
[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxymethylphosphonic acid
CID 67784718
[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid
CID 87586817
[(E)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid;butane
CID 67140174
4-amino-1-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]pyrimidin-2-one
CID 70453776
[[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid
CID 11565998

Frequently Asked Questions

What is the IUPAC name of [1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid?
The IUPAC name of [1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid (CID 46894295) is [1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid?
The canonical SMILES for [1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid is CC1=C(C)CC(COCP(=O)(O)O)(Cn2ccc(N)nc2=O)C1.
What is the InChIKey of [1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid?
The InChIKey is SORWPSZCNKZLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N3O5P/c1-10-5-14(6-11(10)2,8-22-9-23(19,20)21)7-17-4-3-12(15)16-13(17)18/h3-4H,5-9H2,1-2H3,(H2,15,16,18)(H2,19,20,21).
What are the key properties of [1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid?
[1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid has a molecular weight of 343.32 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 46894295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).