7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione

C14H22N5O3+ — CID 6933232

IUPAC7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C[C@H](O)C[NH+]2CCCC2)n(C)c1=O
InChIInChI=1S/C14H21N5O3/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-5-3-4-6-18/h9-10,20H,3-8H2,1-2H3/p+1/t10-/m1/s1
InChIKeyRYLZSSCIDKBMID-SNVBAGLBSA-O
MW308.36 g/mol
LogP-2.53
Rot. Bonds4

About 7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione

7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 6933232) has the molecular formula C14H22N5O3+ and a molecular weight of 308.36 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID6933232
Molecular FormulaC14H22N5O3+
Molecular Weight308.36 g/mol
Exact Mass308.17
IUPAC Name7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C[C@H](O)C[NH+]2CCCC2)n(C)c1=O
InChIInChI=1S/C14H21N5O3/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-5-3-4-6-18/h9-10,20H,3-8H2,1-2H3/p+1/t10-/m1/s1
InChIKeyRYLZSSCIDKBMID-SNVBAGLBSA-O
XLogP-2.53
TPSA86.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-2.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-[3-[3,4-dihydro-2H-pyrrol-5-yl(methyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3062550
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide
CID 129318759
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride
CID 171153837
[(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium
CID 6933242
7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 3062555

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione (CID 6933232) is 7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C[C@H](O)C[NH+]2CCCC2)n(C)c1=O.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is RYLZSSCIDKBMID-SNVBAGLBSA-O. The full InChI is InChI=1S/C14H21N5O3/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-5-3-4-6-18/h9-10,20H,3-8H2,1-2H3/p+1/t10-/m1/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione?
7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 308.36 g/mol, XLogP of -2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 6933232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).