2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one

C9H11N5O2 — CID 136865373

IUPAC2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one
SMILESC=CC(CO)Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C9H11N5O2/c1-2-5(3-15)12-9-13-7-6(8(16)14-9)10-4-11-7/h2,4-5,15H,1,3H2,(H3,10,11,12,13,14,16)
InChIKeyQUPAMLQSODLBBY-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.40
Rot. Bonds4

About 2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one

2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one (PubChem CID 136865373) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one
PubChem CID136865373
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one
SMILESC=CC(CO)Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C9H11N5O2/c1-2-5(3-15)12-9-13-7-6(8(16)14-9)10-4-11-7/h2,4-5,15H,1,3H2,(H3,10,11,12,13,14,16)
InChIKeyQUPAMLQSODLBBY-UHFFFAOYSA-N
XLogP-0.40
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.40
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 2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one (CID 136865373) is 2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one is C=CC(CO)Nc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one?
The InChIKey is QUPAMLQSODLBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-2-5(3-15)12-9-13-7-6(8(16)14-9)10-4-11-7/h2,4-5,15H,1,3H2,(H3,10,11,12,13,14,16).
What are the key properties of 2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one?
2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one has a molecular weight of 221.22 g/mol, XLogP of -0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one is sourced from PubChem (CID 136865373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).