(2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid

C21H24N6O5S — CID 139949936

About (2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid

(2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid (PubChem CID 139949936) has the molecular formula C21H24N6O5S and a molecular weight of 472.53 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid
• PubChem CID: 139949936
• Molecular Formula: C21H24N6O5S
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.15
• IUPAC Name: (2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid
• SMILES: CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C21H24N6O5S/c1-2-8-33-21-23-17(22-12-9-11(12)10-6-4-3-5-7-10)13-18(24-21)27(26-25-13)19-15(29)14(28)16(32-19)20(30)31/h3-7,11-12,14-16,19,28-29H,2,8-9H2,1H3,(H,30,31)(H,22,23,24)/t11-,12+,14-,15+,16-,19+/m0/s1
• InChIKey: PGZOSYHDKUKRRS-DILUYFLMSA-N
• XLogP: 1.40
• TPSA: 155.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid (CID 139949936) is (2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid is CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of (2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid?

The InChIKey is PGZOSYHDKUKRRS-DILUYFLMSA-N. The full InChI is InChI=1S/C21H24N6O5S/c1-2-8-33-21-23-17(22-12-9-11(12)10-6-4-3-5-7-10)13-18(24-21)27(26-25-13)19-15(29)14(28)16(32-19)20(30)31/h3-7,11-12,14-16,19,28-29H,2,8-9H2,1H3,(H,30,31)(H,22,23,24)/t11-,12+,14-,15+,16-,19+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid?

(2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid has a molecular weight of 472.53 g/mol, XLogP of 1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-3,4-dihydroxy-5-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 139949936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).