(2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide

C23H26N10O5 — CID 140511777

About (2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide

(2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide (PubChem CID 140511777) has the molecular formula C23H26N10O5 and a molecular weight of 522.53 g/mol. Its IUPAC name is (2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide
• PubChem CID: 140511777
• Molecular Formula: C23H26N10O5
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.21
• IUPAC Name: (2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(-c4n[nH]nc4-c4ccncc4)nc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H26N10O5/c1-2-25-22(36)18-16(34)17(35)23(38-18)33-10-26-15-20(27-12-5-8-37-9-12)28-19(29-21(15)33)14-13(30-32-31-14)11-3-6-24-7-4-11/h3-4,6-7,10,12,16-18,23,34-35H,2,5,8-9H2,1H3,(H,25,36)(H,27,28,29)(H,30,31,32)/t12-,16-,17+,18+,23-/m1/s1
• InChIKey: QVNSOWHYDOPGSE-QHYAINGWSA-N
• XLogP: -0.37
• TPSA: 198.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide?

The IUPAC name of (2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide (CID 140511777) is (2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide.

What is the SMILES notation for (2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide?

The canonical SMILES for (2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(-c4n[nH]nc4-c4ccncc4)nc32)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide?

The InChIKey is QVNSOWHYDOPGSE-QHYAINGWSA-N. The full InChI is InChI=1S/C23H26N10O5/c1-2-25-22(36)18-16(34)17(35)23(38-18)33-10-26-15-20(27-12-5-8-37-9-12)28-19(29-21(15)33)14-13(30-32-31-14)11-3-6-24-7-4-11/h3-4,6-7,10,12,16-18,23,34-35H,2,5,8-9H2,1H3,(H,25,36)(H,27,28,29)(H,30,31,32)/t12-,16-,17+,18+,23-/m1/s1.

What are the key properties of (2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide?

(2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide has a molecular weight of 522.53 g/mol, XLogP of -0.37, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 140511777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).