3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide

C20H21N9O4S — CID 51348226

IUPAC3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCO3)n2CCNCCC(=O)NO
InChIInChI=1S/C20H21N9O4S/c21-18-17-19(24-9-23-18)29(6-5-22-3-2-16(30)28-31)20(26-17)34-15-8-14-13(32-10-33-14)7-11(15)12-1-4-25-27-12/h1,4,7-9,22,31H,2-3,5-6,10H2,(H,25,27)(H,28,30)(H2,21,23,24)
InChIKeyIOXYHLBPDQAZHN-UHFFFAOYSA-N
MW483.51 g/mol
LogP1.16
Rot. Bonds9

About 3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide

3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide (PubChem CID 51348226) has the molecular formula C20H21N9O4S and a molecular weight of 483.51 g/mol. Its IUPAC name is 3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide
PubChem CID51348226
Molecular FormulaC20H21N9O4S
Molecular Weight483.51 g/mol
Exact Mass483.14
IUPAC Name3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCO3)n2CCNCCC(=O)NO
InChIInChI=1S/C20H21N9O4S/c21-18-17-19(24-9-23-18)29(6-5-22-3-2-16(30)28-31)20(26-17)34-15-8-14-13(32-10-33-14)7-11(15)12-1-4-25-27-12/h1,4,7-9,22,31H,2-3,5-6,10H2,(H,25,27)(H,28,30)(H2,21,23,24)
InChIKeyIOXYHLBPDQAZHN-UHFFFAOYSA-N
XLogP1.16
TPSA178.12 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.51
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide?
The IUPAC name of 3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide (CID 51348226) is 3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide.
What is the SMILES notation for 3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide?
The canonical SMILES for 3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide is Nc1ncnc2c1nc(Sc1cc3c(cc1-c1ccn[nH]1)OCO3)n2CCNCCC(=O)NO.
What is the InChIKey of 3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide?
The InChIKey is IOXYHLBPDQAZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O4S/c21-18-17-19(24-9-23-18)29(6-5-22-3-2-16(30)28-31)20(26-17)34-15-8-14-13(32-10-33-14)7-11(15)12-1-4-25-27-12/h1,4,7-9,22,31H,2-3,5-6,10H2,(H,25,27)(H,28,30)(H2,21,23,24).
What are the key properties of 3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide?
3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide has a molecular weight of 483.51 g/mol, XLogP of 1.16, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-amino-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]ethylamino]-N-hydroxypropanamide is sourced from PubChem (CID 51348226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).