7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione

C15H17N5O4 — CID 3761570

IUPAC7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N(CO)CO)n2Cc1ccccc1
InChIInChI=1S/C15H17N5O4/c1-18-12-11(13(23)17-15(18)24)20(7-10-5-3-2-4-6-10)14(16-12)19(8-21)9-22/h2-6,21-22H,7-9H2,1H3,(H,17,23,24)
InChIKeyPGWVJSHEZWVOIK-UHFFFAOYSA-N
MW331.33 g/mol
LogP-0.82
Rot. Bonds5

About 7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione

7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione (PubChem CID 3761570) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
PubChem CID3761570
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N(CO)CO)n2Cc1ccccc1
InChIInChI=1S/C15H17N5O4/c1-18-12-11(13(23)17-15(18)24)20(7-10-5-3-2-4-6-10)14(16-12)19(8-21)9-22/h2-6,21-22H,7-9H2,1H3,(H,17,23,24)
InChIKeyPGWVJSHEZWVOIK-UHFFFAOYSA-N
XLogP-0.82
TPSA116.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3561241
8-[benzyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983208
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 839599
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 3369570
8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
CID 3620637

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione (CID 3761570) is 7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N(CO)CO)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione?
The InChIKey is PGWVJSHEZWVOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-18-12-11(13(23)17-15(18)24)20(7-10-5-3-2-4-6-10)14(16-12)19(8-21)9-22/h2-6,21-22H,7-9H2,1H3,(H,17,23,24).
What are the key properties of 7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione?
7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione has a molecular weight of 331.33 g/mol, XLogP of -0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione is sourced from PubChem (CID 3761570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).