6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one

C10H13N5O2 — CID 140656122

IUPAC6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one
SMILESCC(=CCNc1nc(=O)[nH]c2nc[nH]c12)CO
InChIInChI=1S/C10H13N5O2/c1-6(4-16)2-3-11-8-7-9(13-5-12-7)15-10(17)14-8/h2,5,16H,3-4H2,1H3,(H3,11,12,13,14,15,17)
InChIKeyXZYRNRSNLQFOSY-UHFFFAOYSA-N
MW235.25 g/mol
LogP-0.00
Rot. Bonds4

About 6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one

6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one (PubChem CID 140656122) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one.

Molecular Properties

Compound Name6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one
PubChem CID140656122
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one
SMILESCC(=CCNc1nc(=O)[nH]c2nc[nH]c12)CO
InChIInChI=1S/C10H13N5O2/c1-6(4-16)2-3-11-8-7-9(13-5-12-7)15-10(17)14-8/h2,5,16H,3-4H2,1H3,(H3,11,12,13,14,15,17)
InChIKeyXZYRNRSNLQFOSY-UHFFFAOYSA-N
XLogP-0.00
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one?
The IUPAC name of 6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one (CID 140656122) is 6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one.
What is the SMILES notation for 6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one?
The canonical SMILES for 6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one is CC(=CCNc1nc(=O)[nH]c2nc[nH]c12)CO.
What is the InChIKey of 6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one?
The InChIKey is XZYRNRSNLQFOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-6(4-16)2-3-11-8-7-9(13-5-12-7)15-10(17)14-8/h2,5,16H,3-4H2,1H3,(H3,11,12,13,14,15,17).
What are the key properties of 6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one?
6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one has a molecular weight of 235.25 g/mol, XLogP of -0.00, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-hydroxy-3-methylbut-2-enyl)amino]-3,7-dihydropurin-2-one is sourced from PubChem (CID 140656122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).