3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione

C10H13N5O6 — CID 10379976

IUPAC3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione
SMILESCOCC(O)Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2C
InChIInChI=1S/C10H13N5O6/c1-13-6-7(11-9(13)15(19)20)14(3-5(16)4-21-2)10(18)12-8(6)17/h5,16H,3-4H2,1-2H3,(H,12,17,18)
InChIKeySWVOBCQBTYWZPO-UHFFFAOYSA-N
MW299.24 g/mol
LogP-1.66
Rot. Bonds5

About 3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione

3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione (PubChem CID 10379976) has the molecular formula C10H13N5O6 and a molecular weight of 299.24 g/mol. Its IUPAC name is 3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione.

Molecular Properties

Compound Name3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione
PubChem CID10379976
Molecular FormulaC10H13N5O6
Molecular Weight299.24 g/mol
Exact Mass299.09
IUPAC Name3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione
SMILESCOCC(O)Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2C
InChIInChI=1S/C10H13N5O6/c1-13-6-7(11-9(13)15(19)20)14(3-5(16)4-21-2)10(18)12-8(6)17/h5,16H,3-4H2,1-2H3,(H,12,17,18)
InChIKeySWVOBCQBTYWZPO-UHFFFAOYSA-N
XLogP-1.66
TPSA145.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

3,7-dimethyl-8-nitropurine-2,6-dione
CID 4655815
3-benzyl-7-methyl-8-nitropurine-2,6-dione
CID 10380105
7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 41476025
3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464324
8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione
CID 3103840
8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82464244
8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione
CID 171772607
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 18593338
3-(2-methoxyethyl)-7-methyl-8-piperidin-4-ylpurine-2,6-dione
CID 82464231
3-(3-methoxypropyl)-7-methyl-8-(methylamino)purine-2,6-dione
CID 82464322
8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 102549471
7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 93007767

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione?
The IUPAC name of 3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione (CID 10379976) is 3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione.
What is the SMILES notation for 3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione?
The canonical SMILES for 3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione is COCC(O)Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2C.
What is the InChIKey of 3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione?
The InChIKey is SWVOBCQBTYWZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O6/c1-13-6-7(11-9(13)15(19)20)14(3-5(16)4-21-2)10(18)12-8(6)17/h5,16H,3-4H2,1-2H3,(H,12,17,18).
What are the key properties of 3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione?
3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione has a molecular weight of 299.24 g/mol, XLogP of -1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione is sourced from PubChem (CID 10379976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).