(2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C18H17N7O4 — CID 25224131

IUPAC(2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4cccc(C#N)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H17N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-23-11-15(21-7-22-16(11)25)24-10-4-2-3-9(5-10)6-19/h2-5,7-8,12-14,18,26-27H,1H3,(H,20,28)(H,21,22,24)/t12-,13+,14-,18+/m0/s1
InChIKeyNRQUCPAJMKPNRS-MOROJQBDSA-N
MW395.38 g/mol
LogP-0.19
Rot. Bonds4

About (2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 25224131) has the molecular formula C18H17N7O4 and a molecular weight of 395.38 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID25224131
Molecular FormulaC18H17N7O4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name(2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4cccc(C#N)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H17N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-23-11-15(21-7-22-16(11)25)24-10-4-2-3-9(5-10)6-19/h2-5,7-8,12-14,18,26-27H,1H3,(H,20,28)(H,21,22,24)/t12-,13+,14-,18+/m0/s1
InChIKeyNRQUCPAJMKPNRS-MOROJQBDSA-N
XLogP-0.19
TPSA158.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

CID 52942967
CID 52942967
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-iodoanilino)purin-9-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 164562393
3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
CID 46876336
(2S,3S,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 101033167
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-2-carboxamide
CID 164622009
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide;prop-1-en-2-olate
CID 86640716
(2S,3S,4R,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-cyanophenyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 170777237
(2S,3S,4R,5R)-N,3,4-trihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562562
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 164562335
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(3-nitrophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 10049042
(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11795673

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 25224131) is (2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4cccc(C#N)c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is NRQUCPAJMKPNRS-MOROJQBDSA-N. The full InChI is InChI=1S/C18H17N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-23-11-15(21-7-22-16(11)25)24-10-4-2-3-9(5-10)6-19/h2-5,7-8,12-14,18,26-27H,1H3,(H,20,28)(H,21,22,24)/t12-,13+,14-,18+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 395.38 g/mol, XLogP of -0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 25224131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).