7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

C19H22N6O6 — CID 41476025

IUPAC7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2C[C@@H](O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N6O6/c1-22-16-15(17(27)21-19(22)28)24(18(20-16)23-8-2-3-9-23)10-13(26)11-31-14-6-4-12(5-7-14)25(29)30/h4-7,13,26H,2-3,8-11H2,1H3,(H,21,27,28)/t13-/m1/s1
InChIKeyIMPIYCRQUNQEPT-CYBMUJFWSA-N
MW430.42 g/mol
LogP0.37
Rot. Bonds7

About 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione

7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 41476025) has the molecular formula C19H22N6O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID41476025
Molecular FormulaC19H22N6O6
Molecular Weight430.42 g/mol
Exact Mass430.16
IUPAC Name7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2C[C@@H](O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N6O6/c1-22-16-15(17(27)21-19(22)28)24(18(20-16)23-8-2-3-9-23)10-13(26)11-31-14-6-4-12(5-7-14)25(29)30/h4-7,13,26H,2-3,8-11H2,1H3,(H,21,27,28)/t13-/m1/s1
InChIKeyIMPIYCRQUNQEPT-CYBMUJFWSA-N
XLogP0.37
TPSA148.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 1048854
8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 982349
7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 3104090
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3161985
8-(azepan-1-yl)-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 4304690
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 3295488
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 91901273
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
1-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-methyl-3-piperidin-1-ylpyrazolo[4,3-d]pyrimidine-5,7-dione
CID 23938326

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione (CID 41476025) is 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2C[C@@H](O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is IMPIYCRQUNQEPT-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N6O6/c1-22-16-15(17(27)21-19(22)28)24(18(20-16)23-8-2-3-9-23)10-13(26)11-31-14-6-4-12(5-7-14)25(29)30/h4-7,13,26H,2-3,8-11H2,1H3,(H,21,27,28)/t13-/m1/s1.
What are the key properties of 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione?
7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 430.42 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 41476025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).