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

C12H21N4O7P2S+ — CID 137348706

IUPAC2-[(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
SMILESCC1=[N+](Cc2cnc(C)nc2N)CS[C@H]1CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,11H,3-4,6-7H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1/t11-/m0/s1
InChIKeyFAOXQWUECSMMCY-NSHDSACASA-O
MW427.34 g/mol
LogP1.03
Rot. Bonds8

About 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

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 (PubChem CID 137348706) has the molecular formula C12H21N4O7P2S+ and a molecular weight of 427.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID137348706
Molecular FormulaC12H21N4O7P2S+
Molecular Weight427.34 g/mol
Exact Mass427.06
IUPAC Name2-[(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
SMILESCC1=[N+](Cc2cnc(C)nc2N)CS[C@H]1CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,11H,3-4,6-7H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1/t11-/m0/s1
InChIKeyFAOXQWUECSMMCY-NSHDSACASA-O
XLogP1.03
TPSA168.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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

Thiamine thiazolone pyrophosphate
CID 124687
3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-thiazolidineethanol
CID 99021
[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]ethoxy-oxidophosphoryl] phosphate
CID 72199826
Tetrahydrothiamin monophosphate
CID 3045422
2-[(2E)-3-[(4-Amino-2-methylpyrimidin-5-YL)methyl]-2-(1-hydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-YL]ethyl trihydrogen diphosphate
CID 6518185
2-[(4S,5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazolidin-5-yl]ethanol
CID 97042079
Tetrahydrothiamine pyrophosphate
CID 37258
2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
CID 444421
3-[(4-Amino-2-methylpyrimidin-5-YL)methyl]-5-(2-{[hydroxy(phosphonoamino)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-I UM
CID 6420201
C2-1-Hydroxy-3-methyl-propyl-thiamin diphosphate
CID 11840983
C2-1-Hydroxy-2-methyl-butyl-thiamin diphosphate
CID 11840985
2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
CID 42626769

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=[N+](Cc2cnc(C)nc2N)CS[C@H]1CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 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?
The InChIKey is FAOXQWUECSMMCY-NSHDSACASA-O. The full InChI is InChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,11H,3-4,6-7H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 427.34 g/mol, XLogP of 1.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137348706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).