8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

C17H21N5O4 — CID 40692647

IUPAC8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESC[C@@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C17H21N5O4/c1-11(23)10-18-16-19-14-13(15(24)20-17(25)21(14)2)22(16)8-9-26-12-6-4-3-5-7-12/h3-7,11,23H,8-10H2,1-2H3,(H,18,19)(H,20,24,25)/t11-/m1/s1
InChIKeyHESHXOGHSVJDMX-LLVKDONJSA-N
MW359.39 g/mol
LogP0.29
Rot. Bonds7

About 8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 40692647) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID40692647
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESC[C@@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C17H21N5O4/c1-11(23)10-18-16-19-14-13(15(24)20-17(25)21(14)2)22(16)8-9-26-12-6-4-3-5-7-12/h3-7,11,23H,8-10H2,1-2H3,(H,18,19)(H,20,24,25)/t11-/m1/s1
InChIKeyHESHXOGHSVJDMX-LLVKDONJSA-N
XLogP0.29
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione with MolForge

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Related Compounds

7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
3-methyl-8-(2-morpholin-4-ylethylamino)-7-(2-phenoxyethyl)purine-2,6-dione
CID 16805163
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 41435141
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 91901258
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
CID 5066688
7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 42476703
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 1130693

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (CID 40692647) is 8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is C[C@@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1.
What is the InChIKey of 8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is HESHXOGHSVJDMX-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-11(23)10-18-16-19-14-13(15(24)20-17(25)21(14)2)22(16)8-9-26-12-6-4-3-5-7-12/h3-7,11,23H,8-10H2,1-2H3,(H,18,19)(H,20,24,25)/t11-/m1/s1.
What are the key properties of 8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 359.39 g/mol, XLogP of 0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 40692647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).