8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione

C19H25N5O4 — CID 40692702

IUPAC8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
SMILESCC[C@H](C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1
InChIInChI=1S/C19H25N5O4/c1-4-12(2)20-18-21-16-15(17(26)22-19(27)23(16)3)24(18)10-13(25)11-28-14-8-6-5-7-9-14/h5-9,12-13,25H,4,10-11H2,1-3H3,(H,20,21)(H,22,26,27)/t12-,13+/m0/s1
InChIKeyOTMFDONPQVAFKH-QWHCGFSZSA-N
MW387.44 g/mol
LogP1.07
Rot. Bonds8

About 8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione

8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione (PubChem CID 40692702) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
PubChem CID40692702
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
SMILESCC[C@H](C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1
InChIInChI=1S/C19H25N5O4/c1-4-12(2)20-18-21-16-15(17(26)22-19(27)23(16)3)24(18)10-13(25)11-28-14-8-6-5-7-9-14/h5-9,12-13,25H,4,10-11H2,1-3H3,(H,20,21)(H,22,26,27)/t12-,13+/m0/s1
InChIKeyOTMFDONPQVAFKH-QWHCGFSZSA-N
XLogP1.07
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 1130693
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide
CID 4304851
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136699353
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 92969952
7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 40964880

Frequently Asked Questions

What is the IUPAC name of 8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione (CID 40692702) is 8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione is CC[C@H](C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1.
What is the InChIKey of 8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione?
The InChIKey is OTMFDONPQVAFKH-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-4-12(2)20-18-21-16-15(17(26)22-19(27)23(16)3)24(18)10-13(25)11-28-14-8-6-5-7-9-14/h5-9,12-13,25H,4,10-11H2,1-3H3,(H,20,21)(H,22,26,27)/t12-,13+/m0/s1.
What are the key properties of 8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione?
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 387.44 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 40692702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).