3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide

C28H29N9O5 — CID 91379859

About 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide

3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide (PubChem CID 91379859) has the molecular formula C28H29N9O5 and a molecular weight of 571.60 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide
• PubChem CID: 91379859
• Molecular Formula: C28H29N9O5
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.23
• IUPAC Name: 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide
• SMILES: NC(=O)CC[C@@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(-c4[nH]ncc4-c4ccc5ccccc5n4)nc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C28H29N9O5/c29-20(38)8-7-19-23(39)24(40)28(42-19)37-13-30-22-26(32-15-9-10-41-12-15)34-25(35-27(22)37)21-16(11-31-36-21)18-6-5-14-3-1-2-4-17(14)33-18/h1-6,11,13,15,19,23-24,28,39-40H,7-10,12H2,(H2,29,38)(H,31,36)(H,32,34,35)/t15-,19+,23+,24+,28-/m1/s1
• InChIKey: OJDFPGNHAJCPEZ-JOIMBBPSSA-N
• XLogP: 1.52
• TPSA: 199.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide?

The IUPAC name of 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide (CID 91379859) is 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide.

What is the SMILES notation for 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide?

The canonical SMILES for 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide is NC(=O)CC[C@@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(-c4[nH]ncc4-c4ccc5ccccc5n4)nc32)[C@@H](O)[C@H]1O.

What is the InChIKey of 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide?

The InChIKey is OJDFPGNHAJCPEZ-JOIMBBPSSA-N. The full InChI is InChI=1S/C28H29N9O5/c29-20(38)8-7-19-23(39)24(40)28(42-19)37-13-30-22-26(32-15-9-10-41-12-15)34-25(35-27(22)37)21-16(11-31-36-21)18-6-5-14-3-1-2-4-17(14)33-18/h1-6,11,13,15,19,23-24,28,39-40H,7-10,12H2,(H2,29,38)(H,31,36)(H,32,34,35)/t15-,19+,23+,24+,28-/m1/s1.

What are the key properties of 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide?

3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide has a molecular weight of 571.60 g/mol, XLogP of 1.52, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-quinolin-2-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]propanamide is sourced from PubChem (CID 91379859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).