2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate

C12H22N3O7P — CID 177191498

IUPAC2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate
SMILESCCC(COP(=O)(O)OC)O[C@H]([C@H](C)O)n1ccc(N)nc1=O
InChIInChI=1S/C12H22N3O7P/c1-4-9(7-21-23(18,19)20-3)22-11(8(2)16)15-6-5-10(13)14-12(15)17/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,18,19)(H2,13,14,17)/t8-,9?,11+/m0/s1
InChIKeyPQOSDNXFVDDDOM-PGIIIRCOSA-N
MW351.30 g/mol
LogP0.26
Rot. Bonds9

About 2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate

2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate (PubChem CID 177191498) has the molecular formula C12H22N3O7P and a molecular weight of 351.30 g/mol. Its IUPAC name is 2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate.

Molecular Properties

Compound Name2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate
PubChem CID177191498
Molecular FormulaC12H22N3O7P
Molecular Weight351.30 g/mol
Exact Mass351.12
IUPAC Name2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate
SMILESCCC(COP(=O)(O)OC)O[C@H]([C@H](C)O)n1ccc(N)nc1=O
InChIInChI=1S/C12H22N3O7P/c1-4-9(7-21-23(18,19)20-3)22-11(8(2)16)15-6-5-10(13)14-12(15)17/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,18,19)(H2,13,14,17)/t8-,9?,11+/m0/s1
InChIKeyPQOSDNXFVDDDOM-PGIIIRCOSA-N
XLogP0.26
TPSA146.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 70914763
[(2S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-iodo-3-pentan-3-yloxypropyl] methyl hydrogen phosphate
CID 118521249
4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one
CID 71212015
4-amino-1-[1-[(2R)-1,3-dihydroxybutan-2-yl]oxyethyl]pyrimidin-2-one
CID 70991882
1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid
CID 90410031
4-amino-1-(5-hydroxy-4-methoxypentan-2-yl)pyrimidin-2-one
CID 134425665
4-amino-1-methylpyrimidin-2-one;2-[[hydroxy(2-methoxybutoxy)phosphoryl]amino]propanoic acid
CID 143708484
4-amino-1-[(1R,2R,3R)-2,4-dihydroxy-1,3-dimethoxybutyl]pyrimidin-2-one
CID 129301961
[4-(4-amino-2-oxopyrimidin-1-yl)-2-methoxybutyl] dihydrogen phosphate
CID 137398895
4-amino-1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxyethyl]pyrimidin-2-one
CID 71218250
4-amino-1-[(1R,2R,3S)-1,4-dihydroxy-3-methoxy-2-methylbutyl]pyrimidin-2-one
CID 129301976
4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one
CID 20652005

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate?
The IUPAC name of 2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate (CID 177191498) is 2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate.
What is the SMILES notation for 2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate?
The canonical SMILES for 2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate is CCC(COP(=O)(O)OC)O[C@H]([C@H](C)O)n1ccc(N)nc1=O.
What is the InChIKey of 2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate?
The InChIKey is PQOSDNXFVDDDOM-PGIIIRCOSA-N. The full InChI is InChI=1S/C12H22N3O7P/c1-4-9(7-21-23(18,19)20-3)22-11(8(2)16)15-6-5-10(13)14-12(15)17/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,18,19)(H2,13,14,17)/t8-,9?,11+/m0/s1.
What are the key properties of 2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate?
2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate has a molecular weight of 351.30 g/mol, XLogP of 0.26, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxypropoxy]butyl methyl hydrogen phosphate is sourced from PubChem (CID 177191498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).