N-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide

C12H14N8O3S — CID 123427831

IUPACN-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide
SMILESCn1c(=O)n(CCO)c2nc(N)nc(N(N)C(=O)c3nccs3)c21
InChIInChI=1S/C12H14N8O3S/c1-18-6-7(19(3-4-21)12(18)23)16-11(13)17-8(6)20(14)10(22)9-15-2-5-24-9/h2,5,21H,3-4,14H2,1H3,(H2,13,16,17)
InChIKeyCYFMCOYSQMBFBH-UHFFFAOYSA-N
MW350.36 g/mol
LogP-1.32
Rot. Bonds4

About N-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide

N-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide (PubChem CID 123427831) has the molecular formula C12H14N8O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is N-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide.

Molecular Properties

Compound NameN-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide
PubChem CID123427831
Molecular FormulaC12H14N8O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC NameN-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide
SMILESCn1c(=O)n(CCO)c2nc(N)nc(N(N)C(=O)c3nccs3)c21
InChIInChI=1S/C12H14N8O3S/c1-18-6-7(19(3-4-21)12(18)23)16-11(13)17-8(6)20(14)10(22)9-15-2-5-24-9/h2,5,21H,3-4,14H2,1H3,(H2,13,16,17)
InChIKeyCYFMCOYSQMBFBH-UHFFFAOYSA-N
XLogP-1.32
TPSA158.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.36
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide?
The IUPAC name of N-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide (CID 123427831) is N-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide.
What is the SMILES notation for N-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide?
The canonical SMILES for N-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide is Cn1c(=O)n(CCO)c2nc(N)nc(N(N)C(=O)c3nccs3)c21.
What is the InChIKey of N-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide?
The InChIKey is CYFMCOYSQMBFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N8O3S/c1-18-6-7(19(3-4-21)12(18)23)16-11(13)17-8(6)20(14)10(22)9-15-2-5-24-9/h2,5,21H,3-4,14H2,1H3,(H2,13,16,17).
What are the key properties of N-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide?
N-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide has a molecular weight of 350.36 g/mol, XLogP of -1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide is sourced from PubChem (CID 123427831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).