8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione

C15H17N5O4 — CID 99806691

IUPAC8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Nc1ccccc1)n2C[C@@H](O)CO
InChIInChI=1S/C15H17N5O4/c1-19-12-11(13(23)18-15(19)24)20(7-10(22)8-21)14(17-12)16-9-5-3-2-4-6-9/h2-6,10,21-22H,7-8H2,1H3,(H,16,17)(H,18,23,24)/t10-/m1/s1
InChIKeyZTSFQFKOFSBVDQ-SNVBAGLBSA-N
MW331.33 g/mol
LogP-0.48
Rot. Bonds5

About 8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione

8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione (PubChem CID 99806691) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione
PubChem CID99806691
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Nc1ccccc1)n2C[C@@H](O)CO
InChIInChI=1S/C15H17N5O4/c1-19-12-11(13(23)18-15(19)24)20(7-10(22)8-21)14(17-12)16-9-5-3-2-4-6-9/h2-6,10,21-22H,7-8H2,1H3,(H,16,17)(H,18,23,24)/t10-/m1/s1
InChIKeyZTSFQFKOFSBVDQ-SNVBAGLBSA-N
XLogP-0.48
TPSA125.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2,3-dihydroxypropyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 3144865
7-[(2R)-2,3-dihydroxypropyl]-3-methyl-8-(methylamino)purine-2,6-dione
CID 706629
7-[(2R)-2,3-dihydroxypropyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136800765
8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
CID 166190002
8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 23936805
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
7-[(2S)-2,3-dihydroxypropyl]-8-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 7367860
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione
CID 988450
8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 1115644
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702

Frequently Asked Questions

What is the IUPAC name of 8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione (CID 99806691) is 8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Nc1ccccc1)n2C[C@@H](O)CO.
What is the InChIKey of 8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione?
The InChIKey is ZTSFQFKOFSBVDQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-19-12-11(13(23)18-15(19)24)20(7-10(22)8-21)14(17-12)16-9-5-3-2-4-6-9/h2-6,10,21-22H,7-8H2,1H3,(H,16,17)(H,18,23,24)/t10-/m1/s1.
What are the key properties of 8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione?
8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 331.33 g/mol, XLogP of -0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 99806691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).