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

C12H14N8O3S — CID 66824896

IUPACN'-[2-amino-9-(2-hydroxyethyl)-7-methyl-8-oxopurin-6-yl]-1,3-thiazole-2-carbohydrazide
SMILESCn1c(=O)n(CCO)c2nc(N)nc(NNC(=O)c3nccs3)c21
InChIInChI=1S/C12H14N8O3S/c1-19-6-7(17-18-9(22)10-14-2-5-24-10)15-11(13)16-8(6)20(3-4-21)12(19)23/h2,5,21H,3-4H2,1H3,(H,18,22)(H3,13,15,16,17)
InChIKeyLGWWWQBPZGXAIG-UHFFFAOYSA-N
MW350.36 g/mol
LogP-1.08
Rot. Bonds5

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 66824896) 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 CID66824896
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(NNC(=O)c3nccs3)c21
InChIInChI=1S/C12H14N8O3S/c1-19-6-7(17-18-9(22)10-14-2-5-24-10)15-11(13)16-8(6)20(3-4-21)12(19)23/h2,5,21H,3-4H2,1H3,(H,18,22)(H3,13,15,16,17)
InChIKeyLGWWWQBPZGXAIG-UHFFFAOYSA-N
XLogP-1.08
TPSA152.98 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.36
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 66824896) 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(NNC(=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 LGWWWQBPZGXAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N8O3S/c1-19-6-7(17-18-9(22)10-14-2-5-24-10)15-11(13)16-8(6)20(3-4-21)12(19)23/h2,5,21H,3-4H2,1H3,(H,18,22)(H3,13,15,16,17).
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 -1.08, 5 rotatable bonds, 4 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 66824896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).