(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide

C24H26N8O5 — CID 170317248

IUPAC(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccn4)nc(-c4cncc(OC)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H26N8O5/c1-3-26-23(35)19-17(33)18(34)24(37-19)32-12-29-16-21(28-10-14-6-4-5-7-27-14)30-20(31-22(16)32)13-8-15(36-2)11-25-9-13/h4-9,11-12,17-19,24,33-34H,3,10H2,1-2H3,(H,26,35)(H,28,30,31)/t17-,18+,19-,24+/m0/s1
InChIKeyVQQLYQKKKJPMBP-UAKAABGRSA-N
MW506.52 g/mol
LogP0.66
Rot. Bonds8

About (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide

(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide (PubChem CID 170317248) has the molecular formula C24H26N8O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
PubChem CID170317248
Molecular FormulaC24H26N8O5
Molecular Weight506.52 g/mol
Exact Mass506.20
IUPAC Name(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccn4)nc(-c4cncc(OC)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H26N8O5/c1-3-26-23(35)19-17(33)18(34)24(37-19)32-12-29-16-21(28-10-14-6-4-5-7-27-14)30-20(31-22(16)32)13-8-15(36-2)11-25-9-13/h4-9,11-12,17-19,24,33-34H,3,10H2,1-2H3,(H,26,35)(H,28,30,31)/t17-,18+,19-,24+/m0/s1
InChIKeyVQQLYQKKKJPMBP-UAKAABGRSA-N
XLogP0.66
TPSA169.43 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide with MolForge

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Related Compounds

N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide
CID 171422309
(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562497
3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 175465120
(2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562535
(2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide
CID 167153167
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 170317194
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
CID 164562337
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide
CID 170317178
(2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 175465231
(2S,3S,4R,5R)-5-[6-[(3-bromophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 164562571
(2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465182
(2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide
CID 175465081

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide (CID 170317248) is (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccn4)nc(-c4cncc(OC)c4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide?
The InChIKey is VQQLYQKKKJPMBP-UAKAABGRSA-N. The full InChI is InChI=1S/C24H26N8O5/c1-3-26-23(35)19-17(33)18(34)24(37-19)32-12-29-16-21(28-10-14-6-4-5-7-27-14)30-20(31-22(16)32)13-8-15(36-2)11-25-9-13/h4-9,11-12,17-19,24,33-34H,3,10H2,1-2H3,(H,26,35)(H,28,30,31)/t17-,18+,19-,24+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide?
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide has a molecular weight of 506.52 g/mol, XLogP of 0.66, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 170317248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).