7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione

C17H28N5O4+ — CID 74688308

IUPAC7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESCC(C)OCC(O)CN1C(=[N+]2CCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H28N5O4/c1-11(2)26-10-12(23)9-22-13-14(18-16(22)21-7-5-6-8-21)19(3)17(25)20(4)15(13)24/h11-13,23H,5-10H2,1-4H3/q+1
InChIKeyAIWHAHCMKYQHQN-UHFFFAOYSA-N
MW366.44 g/mol
LogP-0.46
Rot. Bonds5

About 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione

7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione (PubChem CID 74688308) has the molecular formula C17H28N5O4+ and a molecular weight of 366.44 g/mol. Its IUPAC name is 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
PubChem CID74688308
Molecular FormulaC17H28N5O4+
Molecular Weight366.44 g/mol
Exact Mass366.21
IUPAC Name7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESCC(C)OCC(O)CN1C(=[N+]2CCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H28N5O4/c1-11(2)26-10-12(23)9-22-13-14(18-16(22)21-7-5-6-8-21)19(3)17(25)20(4)15(13)24/h11-13,23H,5-10H2,1-4H3/q+1
InChIKeyAIWHAHCMKYQHQN-UHFFFAOYSA-N
XLogP-0.46
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73753838
7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74581004
8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
CID 74688309
7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688310
7-hydroxy-1,3-dimethyl-6,7,8,10-tetrahydro-4aH-purino[8,7-c][1,4]oxazepin-5-ium-2,4-dione
CID 75609057
1-(2,3-dihydroxypropyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 76844935
8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 76845703
7-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78174372
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78201785
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78202784
8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203379
7-(2,3-Dihydroxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78204195

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione (CID 74688308) is 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione is CC(C)OCC(O)CN1C(=[N+]2CCCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The InChIKey is AIWHAHCMKYQHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O4/c1-11(2)26-10-12(23)9-22-13-14(18-16(22)21-7-5-6-8-21)19(3)17(25)20(4)15(13)24/h11-13,23H,5-10H2,1-4H3/q+1.
What are the key properties of 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione?
7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione has a molecular weight of 366.44 g/mol, XLogP of -0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione is sourced from PubChem (CID 74688308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).