(3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

C16H23N5O5 — CID 135088817

IUPAC(3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)C[C@@H]1O
InChIInChI=1S/C16H23N5O5/c1-4-5-16(13(24)25)6-7-21(8-9(16)22)14-17-11-10(19(14)2)12(23)18-15(26)20(11)3/h9,22H,4-8H2,1-3H3,(H,24,25)(H,18,23,26)/t9-,16-/m0/s1
InChIKeyKNOPASDUWRIQJI-FVMDXXJSSA-N
MW365.39 g/mol
LogP-0.60
Rot. Bonds4

About (3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

(3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (PubChem CID 135088817) has the molecular formula C16H23N5O5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
PubChem CID135088817
Molecular FormulaC16H23N5O5
Molecular Weight365.39 g/mol
Exact Mass365.17
IUPAC Name(3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)C[C@@H]1O
InChIInChI=1S/C16H23N5O5/c1-4-5-16(13(24)25)6-7-21(8-9(16)22)14-17-11-10(19(14)2)12(23)18-15(26)20(11)3/h9,22H,4-8H2,1-3H3,(H,24,25)(H,18,23,26)/t9-,16-/m0/s1
InChIKeyKNOPASDUWRIQJI-FVMDXXJSSA-N
XLogP-0.60
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 154865228
8-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione
CID 97193016
8-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,7-dimethylpurine-2,6-dione
CID 97193015
(3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid
CID 163310467
(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 134705270
3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione
CID 3996426
(3R,4S)-1-[3-(dimethylamino)pyrazin-2-yl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135109265
7-ethyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 40692634
3-methyl-8-(4-methylpiperidin-1-yl)-7-propylpurine-2,6-dione
CID 16812242
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479
3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
CID 3065137
8-(2-azabicyclo[2.2.1]heptan-2-yl)-3,7-dimethylpurine-2,6-dione
CID 47370801

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (CID 135088817) is (3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The InChIKey is KNOPASDUWRIQJI-FVMDXXJSSA-N. The full InChI is InChI=1S/C16H23N5O5/c1-4-5-16(13(24)25)6-7-21(8-9(16)22)14-17-11-10(19(14)2)12(23)18-15(26)20(11)3/h9,22H,4-8H2,1-3H3,(H,24,25)(H,18,23,26)/t9-,16-/m0/s1.
What are the key properties of (3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of -0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135088817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).