[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H20N4O10P3S+ — CID 511

IUPAC[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIInChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1
InChIKeyIWLROWZYZPNOFC-UHFFFAOYSA-O
MW505.30 g/mol
LogP0.96
Rot. Bonds10

About [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 511) has the molecular formula C12H20N4O10P3S+ and a molecular weight of 505.30 g/mol. Its IUPAC name is [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID511
Molecular FormulaC12H20N4O10P3S+
Molecular Weight505.30 g/mol
Exact Mass505.01
IUPAC Name[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
InChIInChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1
InChIKeyIWLROWZYZPNOFC-UHFFFAOYSA-O
XLogP0.96
TPSA215.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.30
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Thiamine
CID 1130
Thiamine Hydrochloride
CID 6202
Cocarboxylase (INN:DCF:JAN)
CID 9068
Thiamine Nitrate
CID 10762
3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride
CID 6042
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium
CID 1131
Thiamine diphosphate
CID 1132
Thiamine Monophosphate
CID 3382778
Thiamine Pyrophosphate
CID 5431
Thiamin diphosphate
CID 15938963
Thiamine phosphate
CID 15942892
Monophosphothiamine
CID 10761

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 511) is [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OP(=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-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is IWLROWZYZPNOFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1.
What are the key properties of [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 505.30 g/mol, XLogP of 0.96, 10 rotatable bonds, 5 hydrogen bond donors, and 10 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-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).