(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide

C17H22N8O4 — CID 51360241

IUPAC(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCc1cc(C)n(CCNC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C17H22N8O4/c1-8-5-9(2)25(23-8)4-3-19-16(28)13-11(26)12(27)17(29-13)24-7-22-10-14(18)20-6-21-15(10)24/h5-7,11-13,17,26-27H,3-4H2,1-2H3,(H,19,28)(H2,18,20,21)/t11-,12+,13-,17+/m0/s1
InChIKeySHHPIWAYWGGJIY-PFHKOEEOSA-N
MW402.42 g/mol
LogP-1.34
Rot. Bonds5

About (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 51360241) has the molecular formula C17H22N8O4 and a molecular weight of 402.42 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID51360241
Molecular FormulaC17H22N8O4
Molecular Weight402.42 g/mol
Exact Mass402.18
IUPAC Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCc1cc(C)n(CCNC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C17H22N8O4/c1-8-5-9(2)25(23-8)4-3-19-16(28)13-11(26)12(27)17(29-13)24-7-22-10-14(18)20-6-21-15(10)24/h5-7,11-13,17,26-27H,3-4H2,1-2H3,(H,19,28)(H2,18,20,21)/t11-,12+,13-,17+/m0/s1
InChIKeySHHPIWAYWGGJIY-PFHKOEEOSA-N
XLogP-1.34
TPSA166.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-[2-(diethylamino)ethyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 21152090
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46875266
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(ethylcarbamoylamino)propyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 167462165
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethoxy-3,4-dihydroxyoxolane-2-carboxamide
CID 10734748
(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 688430
5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 1761
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[3-(diethoxyphosphorylmethylamino)-3-oxopropyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 24949232
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 72641180
(2S,3S,4S,5R,6R)-6-(6-aminopurin-9-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131852589
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 110145078

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide (CID 51360241) is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide is Cc1cc(C)n(CCNC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is SHHPIWAYWGGJIY-PFHKOEEOSA-N. The full InChI is InChI=1S/C17H22N8O4/c1-8-5-9(2)25(23-8)4-3-19-16(28)13-11(26)12(27)17(29-13)24-7-22-10-14(18)20-6-21-15(10)24/h5-7,11-13,17,26-27H,3-4H2,1-2H3,(H,19,28)(H2,18,20,21)/t11-,12+,13-,17+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 402.42 g/mol, XLogP of -1.34, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 51360241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).