(2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C18H26N8O7S — CID 71194915

IUPAC(2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C(=O)N4CCN(S(C)(=O)=O)CC4)nc32)C(O)[C@H]1O
InChIInChI=1S/C18H26N8O7S/c1-3-20-16(29)12-10(27)11(28)18(33-12)26-8-21-9-13(19)22-14(23-15(9)26)17(30)24-4-6-25(7-5-24)34(2,31)32/h8,10-12,18,27-28H,3-7H2,1-2H3,(H,20,29)(H2,19,22,23)/t10-,11?,12+,18-/m1/s1
InChIKeyZPAQCSRARWAEEN-KKHBXQSSSA-N
MW498.52 g/mol
LogP-3.12
Rot. Bonds5

About (2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 71194915) has the molecular formula C18H26N8O7S and a molecular weight of 498.52 g/mol. Its IUPAC name is (2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID71194915
Molecular FormulaC18H26N8O7S
Molecular Weight498.52 g/mol
Exact Mass498.16
IUPAC Name(2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C(=O)N4CCN(S(C)(=O)=O)CC4)nc32)C(O)[C@H]1O
InChIInChI=1S/C18H26N8O7S/c1-3-20-16(29)12-10(27)11(28)18(33-12)26-8-21-9-13(19)22-14(23-15(9)26)17(30)24-4-6-25(7-5-24)34(2,31)32/h8,10-12,18,27-28H,3-7H2,1-2H3,(H,20,29)(H2,19,22,23)/t10-,11?,12+,18-/m1/s1
InChIKeyZPAQCSRARWAEEN-KKHBXQSSSA-N
XLogP-3.12
TPSA206.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 5-3.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 142971076
ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 163459450
(2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874560
(2S,4S,5R)-5-[2-[3-(1-acetylpiperidin-4-yl)prop-1-ynyl]-6-aminopurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 59716266
(2S,3R,5R)-5-[6-amino-2-[3-(4-methylsulfonylpiperazin-1-yl)-3-oxoprop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 157266829
methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate
CID 71085735
tert-butyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 70879929
(2S,3S,4R,5R)-5-[6-amino-2-(5-chloropent-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10024452
(2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874534
(2S,3S,4R)-5-[6-amino-2-[2-(4-hydroxyphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874620
(2S,4S,5R)-5-[6-amino-2-[2-(1-hydroxy-3,3,5,5-tetramethylcyclohexyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58860537

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 71194915) is (2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C(=O)N4CCN(S(C)(=O)=O)CC4)nc32)C(O)[C@H]1O.
What is the InChIKey of (2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is ZPAQCSRARWAEEN-KKHBXQSSSA-N. The full InChI is InChI=1S/C18H26N8O7S/c1-3-20-16(29)12-10(27)11(28)18(33-12)26-8-21-9-13(19)22-14(23-15(9)26)17(30)24-4-6-25(7-5-24)34(2,31)32/h8,10-12,18,27-28H,3-7H2,1-2H3,(H,20,29)(H2,19,22,23)/t10-,11?,12+,18-/m1/s1.
What are the key properties of (2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 498.52 g/mol, XLogP of -3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-5-[6-amino-2-(4-methylsulfonylpiperazine-1-carbonyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 71194915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).