1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid

C17H26N4O5S — CID 57088174

IUPAC1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid
SMILESCCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CC(CCO)S(=O)O)c1=O
InChIInChI=1S/C17H26N4O5S/c1-2-8-20-16(23)13-15(19-14(18-13)11-5-3-4-6-11)21(17(20)24)10-12(7-9-22)27(25)26/h11-12,22H,2-10H2,1H3,(H,18,19)(H,25,26)
InChIKeyBKCXJSCZYBSUAD-UHFFFAOYSA-N
MW398.49 g/mol
LogP0.93
Rot. Bonds8

About 1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid

1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid (PubChem CID 57088174) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid.

Molecular Properties

Compound Name1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid
PubChem CID57088174
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid
SMILESCCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CC(CCO)S(=O)O)c1=O
InChIInChI=1S/C17H26N4O5S/c1-2-8-20-16(23)13-15(19-14(18-13)11-5-3-4-6-11)21(17(20)24)10-12(7-9-22)27(25)26/h11-12,22H,2-10H2,1H3,(H,18,19)(H,25,26)
InChIKeyBKCXJSCZYBSUAD-UHFFFAOYSA-N
XLogP0.93
TPSA130.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one
CID 19382381
8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione
CID 19699231
8-cyclopentyl-3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135702819
ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate
CID 69266175
8-[8-[[methyl(thiophen-2-yl)amino]methyl]-3-bicyclo[3.2.1]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 69351187
8-cyclopentyl-6-(2-hydroxyethylamino)-3-propyl-7H-purin-2-one
CID 10447826
2,7-dicyclopentyl-4-propyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one
CID 18382489
8-(8,8-dimethyl-6,10-dioxospiro[4.5]decan-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 67813083
8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 57074385
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
8-cyclopentyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 10469601

Frequently Asked Questions

What is the IUPAC name of 1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid?
The IUPAC name of 1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid (CID 57088174) is 1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid.
What is the SMILES notation for 1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid?
The canonical SMILES for 1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid is CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CC(CCO)S(=O)O)c1=O.
What is the InChIKey of 1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid?
The InChIKey is BKCXJSCZYBSUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-2-8-20-16(23)13-15(19-14(18-13)11-5-3-4-6-11)21(17(20)24)10-12(7-9-22)27(25)26/h11-12,22H,2-10H2,1H3,(H,18,19)(H,25,26).
What are the key properties of 1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid?
1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid has a molecular weight of 398.49 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid is sourced from PubChem (CID 57088174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).