2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate

C12H21N4O4PS — CID 3045422

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate
SMILESCc1ncc(CN2CSC(CCOP(=O)(O)O)C2C)c(N)n1
InChIInChI=1S/C12H21N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,8,11H,3-4,6-7H2,1-2H3,(H2,13,14,15)(H2,17,18,19)
InChIKeyJACGOYDLTZHGRT-UHFFFAOYSA-N
MW348.37 g/mol
LogP1.13
Rot. Bonds6

About 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate (PubChem CID 3045422) has the molecular formula C12H21N4O4PS and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate
PubChem CID3045422
Molecular FormulaC12H21N4O4PS
Molecular Weight348.37 g/mol
Exact Mass348.10
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate
SMILESCc1ncc(CN2CSC(CCOP(=O)(O)O)C2C)c(N)n1
InChIInChI=1S/C12H21N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,8,11H,3-4,6-7H2,1-2H3,(H2,13,14,15)(H2,17,18,19)
InChIKeyJACGOYDLTZHGRT-UHFFFAOYSA-N
XLogP1.13
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate (CID 3045422) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate is Cc1ncc(CN2CSC(CCOP(=O)(O)O)C2C)c(N)n1.
What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate?
The InChIKey is JACGOYDLTZHGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,8,11H,3-4,6-7H2,1-2H3,(H2,13,14,15)(H2,17,18,19).
What are the key properties of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate has a molecular weight of 348.37 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 3045422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).