5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide

C14H16N8O5 — CID 142034865

IUPAC5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1cn[nH]c1-c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C14H16N8O5/c15-10-7-13(20-12(19-10)6-4(11(16)26)1-18-21-6)22(3-17-7)14-9(25)8(24)5(2-23)27-14/h1,3,5,8-9,14,23-25H,2H2,(H2,16,26)(H,18,21)(H2,15,19,20)/t5-,8-,9-,14-/m1/s1
InChIKeyLNQBOWXNCZXFLB-KOEUUQBSSA-N
MW376.33 g/mol
LogP-2.49
Rot. Bonds4

About 5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide

5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide (PubChem CID 142034865) has the molecular formula C14H16N8O5 and a molecular weight of 376.33 g/mol. Its IUPAC name is 5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide
PubChem CID142034865
Molecular FormulaC14H16N8O5
Molecular Weight376.33 g/mol
Exact Mass376.12
IUPAC Name5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1cn[nH]c1-c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C14H16N8O5/c15-10-7-13(20-12(19-10)6-4(11(16)26)1-18-21-6)22(3-17-7)14-9(25)8(24)5(2-23)27-14/h1,3,5,8-9,14,23-25H,2H2,(H2,16,26)(H,18,21)(H2,15,19,20)/t5-,8-,9-,14-/m1/s1
InChIKeyLNQBOWXNCZXFLB-KOEUUQBSSA-N
XLogP-2.49
TPSA211.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500376.33
LogP ≤ 5-2.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 121486926
5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid
CID 69287634
(2R,3R,4S,5R)-2-[6-amino-2-(furan-3-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121486885
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate
CID 68851019

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide (CID 142034865) is 5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide is NC(=O)c1cn[nH]c1-c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is LNQBOWXNCZXFLB-KOEUUQBSSA-N. The full InChI is InChI=1S/C14H16N8O5/c15-10-7-13(20-12(19-10)6-4(11(16)26)1-18-21-6)22(3-17-7)14-9(25)8(24)5(2-23)27-14/h1,3,5,8-9,14,23-25H,2H2,(H2,16,26)(H,18,21)(H2,15,19,20)/t5-,8-,9-,14-/m1/s1.
What are the key properties of 5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide?
5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 376.33 g/mol, XLogP of -2.49, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 142034865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).