2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione

C12H17N5O3 — CID 135453933

IUPAC2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n(CCCCO)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C12H17N5O3/c1-2-5-16-8-9(14-11(13)15-10(8)19)17(12(16)20)6-3-4-7-18/h2,18H,1,3-7H2,(H3,13,14,15,19)
InChIKeyPUOIVZZLKDSHSX-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.57
Rot. Bonds6

About 2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione

2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione (PubChem CID 135453933) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione
PubChem CID135453933
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n(CCCCO)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C12H17N5O3/c1-2-5-16-8-9(14-11(13)15-10(8)19)17(12(16)20)6-3-4-7-18/h2,18H,1,3-7H2,(H3,13,14,15,19)
InChIKeyPUOIVZZLKDSHSX-UHFFFAOYSA-N
XLogP-0.57
TPSA118.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione?
The IUPAC name of 2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione (CID 135453933) is 2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione is C=CCn1c(=O)n(CCCCO)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione?
The InChIKey is PUOIVZZLKDSHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-2-5-16-8-9(14-11(13)15-10(8)19)17(12(16)20)6-3-4-7-18/h2,18H,1,3-7H2,(H3,13,14,15,19).
What are the key properties of 2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione?
2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione has a molecular weight of 279.30 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(4-hydroxybutyl)-7-prop-2-enyl-1H-purine-6,8-dione is sourced from PubChem (CID 135453933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).