(4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate

C6H11N3O7P2 — CID 217

IUPAC(4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate
SMILESCc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1
InChIInChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)
InChIKeyAGQJQCFEPUVXNK-UHFFFAOYSA-N
MW299.12 g/mol
LogP0.09
Rot. Bonds5

About (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate

(4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate (PubChem CID 217) has the molecular formula C6H11N3O7P2 and a molecular weight of 299.12 g/mol. Its IUPAC name is (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name(4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate
PubChem CID217
Molecular FormulaC6H11N3O7P2
Molecular Weight299.12 g/mol
Exact Mass299.01
IUPAC Name(4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate
SMILESCc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1
InChIInChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)
InChIKeyAGQJQCFEPUVXNK-UHFFFAOYSA-N
XLogP0.09
TPSA165.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-amino-2-methylpyrimidin-5-yl)methyl phosphono 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

(4-amino-2-methylpyrimidin-5-yl)methyl phosphate
CID 25244846
2-[(5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2,5-dihydro-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
CID 137348706
[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate chloride
CID 88512334
2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl]ethyl phosphono hydrogen phosphate
CID 16758219
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
CID 57484379
5-ethyl-2-methylpyrimidin-4-amine
CID 22978191
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
CID 163133580
(2R)-2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxypropanoic acid
CID 6602514
2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methylbutylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
CID 11840985
2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrimidin-4-amine
CID 14404472
5-(ethoxymethyl)-2-methylpyrimidin-4-amine;hydrochloride
CID 159577118
5-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-5-hydroxypentanoic acid
CID 171904520

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate?
The IUPAC name of (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate (CID 217) is (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate.
What is the SMILES notation for (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate?
The canonical SMILES for (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate is Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1.
What is the InChIKey of (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate?
The InChIKey is AGQJQCFEPUVXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12).
What are the key properties of (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate?
(4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate has a molecular weight of 299.12 g/mol, XLogP of 0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate is sourced from PubChem (CID 217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).