7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione

C20H26N6O6 — CID 18593338

IUPAC7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
SMILESCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N6O6/c1-3-4-5-10-21-19-22-17-16(18(28)23-20(29)24(17)2)25(19)11-14(27)12-32-15-8-6-13(7-9-15)26(30)31/h6-9,14,27H,3-5,10-12H2,1-2H3,(H,21,22)(H,23,28,29)
InChIKeyJCRNRUOAAYTVCW-UHFFFAOYSA-N
MW446.46 g/mol
LogP1.37
Rot. Bonds11

About 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione

7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione (PubChem CID 18593338) has the molecular formula C20H26N6O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
PubChem CID18593338
Molecular FormulaC20H26N6O6
Molecular Weight446.46 g/mol
Exact Mass446.19
IUPAC Name7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
SMILESCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N6O6/c1-3-4-5-10-21-19-22-17-16(18(28)23-20(29)24(17)2)25(19)11-14(27)12-32-15-8-6-13(7-9-15)26(30)31/h6-9,14,27H,3-5,10-12H2,1-2H3,(H,21,22)(H,23,28,29)
InChIKeyJCRNRUOAAYTVCW-UHFFFAOYSA-N
XLogP1.37
TPSA157.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 40692660
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
CID 41003590
7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 41476025
8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 91901250
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione
CID 41435157
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 1130693
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 7010771
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione (CID 18593338) is 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione is CCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione?
The InChIKey is JCRNRUOAAYTVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O6/c1-3-4-5-10-21-19-22-17-16(18(28)23-20(29)24(17)2)25(19)11-14(27)12-32-15-8-6-13(7-9-15)26(30)31/h6-9,14,27H,3-5,10-12H2,1-2H3,(H,21,22)(H,23,28,29).
What are the key properties of 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione?
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione has a molecular weight of 446.46 g/mol, XLogP of 1.37, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione is sourced from PubChem (CID 18593338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).