8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione

C12H11N5O3 — CID 114402204

IUPAC8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(CNc3ccc(O)cc3)nc2[nH]1
InChIInChI=1S/C12H11N5O3/c18-7-3-1-6(2-4-7)13-5-8-14-9-10(15-8)16-12(20)17-11(9)19/h1-4,13,18H,5H2,(H3,14,15,16,17,19,20)
InChIKeyNPCILAZRLZDTRT-UHFFFAOYSA-N
MW273.25 g/mol
LogP0.26
Rot. Bonds3

About 8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione

8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione (PubChem CID 114402204) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione
PubChem CID114402204
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(CNc3ccc(O)cc3)nc2[nH]1
InChIInChI=1S/C12H11N5O3/c18-7-3-1-6(2-4-7)13-5-8-14-9-10(15-8)16-12(20)17-11(9)19/h1-4,13,18H,5H2,(H3,14,15,16,17,19,20)
InChIKeyNPCILAZRLZDTRT-UHFFFAOYSA-N
XLogP0.26
TPSA126.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402276
8-benzyl-3,7-dihydropurine-2,6-dione
CID 18435695
8-propyl-3,7-dihydropurine-2,6-dione;hydrochloride
CID 162308882
8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione
CID 114402437
8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
CID 107272712
2-[(2,6-dioxo-3,7-dihydropurin-8-yl)methylsulfanyl]acetic acid
CID 114401858
8-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,7-dihydropurine-2,6-dione
CID 67651496
8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione
CID 114402191
8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402176
2-[1-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]cyclopentyl]acetic acid
CID 114401863
8-(2,6-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 114402874
8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione
CID 114402403

Frequently Asked Questions

What is the IUPAC name of 8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione (CID 114402204) is 8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(CNc3ccc(O)cc3)nc2[nH]1.
What is the InChIKey of 8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is NPCILAZRLZDTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3/c18-7-3-1-6(2-4-7)13-5-8-14-9-10(15-8)16-12(20)17-11(9)19/h1-4,13,18H,5H2,(H3,14,15,16,17,19,20).
What are the key properties of 8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione?
8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 273.25 g/mol, XLogP of 0.26, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).