7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione

C22H23N7O4 — CID 40937660

IUPAC7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
SMILESCc1ccc(OC[C@@H](O)Cn2c(N/N=C\c3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C22H23N7O4/c1-14-5-7-17(8-6-14)33-13-16(30)12-29-18-19(28(2)22(32)26-20(18)31)25-21(29)27-24-11-15-4-3-9-23-10-15/h3-11,16,30H,12-13H2,1-2H3,(H,25,27)(H,26,31,32)/b24-11-/t16-/m0/s1
InChIKeyVEIIRHXVHNFLHI-PDHRUYIUSA-N
MW449.47 g/mol
LogP1.01
Rot. Bonds8

About 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione

7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione (PubChem CID 40937660) has the molecular formula C22H23N7O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
PubChem CID40937660
Molecular FormulaC22H23N7O4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
SMILESCc1ccc(OC[C@@H](O)Cn2c(N/N=C\c3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C22H23N7O4/c1-14-5-7-17(8-6-14)33-13-16(30)12-29-18-19(28(2)22(32)26-20(18)31)25-21(29)27-24-11-15-4-3-9-23-10-15/h3-11,16,30H,12-13H2,1-2H3,(H,25,27)(H,26,31,32)/b24-11-/t16-/m0/s1
InChIKeyVEIIRHXVHNFLHI-PDHRUYIUSA-N
XLogP1.01
TPSA139.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 40964880
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-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 27545556
8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 135822110
7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 3565475
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136699353
8-[(2Z)-2-benzylidenehydrazinyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40893474
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 135411978
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride
CID 171151048
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide
CID 4304851

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione (CID 40937660) is 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione is Cc1ccc(OC[C@@H](O)Cn2c(N/N=C\c3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
The InChIKey is VEIIRHXVHNFLHI-PDHRUYIUSA-N. The full InChI is InChI=1S/C22H23N7O4/c1-14-5-7-17(8-6-14)33-13-16(30)12-29-18-19(28(2)22(32)26-20(18)31)25-21(29)27-24-11-15-4-3-9-23-10-15/h3-11,16,30H,12-13H2,1-2H3,(H,25,27)(H,26,31,32)/b24-11-/t16-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione has a molecular weight of 449.47 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 40937660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).