(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide

C19H27N9O5 — CID 155374836

About (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide (PubChem CID 155374836) has the molecular formula C19H27N9O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
• PubChem CID: 155374836
• Molecular Formula: C19H27N9O5
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.21
• IUPAC Name: (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
• SMILES: CCCNc1nc(-n2cc(CCOC)nn2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C19H27N9O5/c1-4-6-21-15-11-16(24-19(23-15)28-8-10(25-26-28)5-7-32-3)27(9-22-11)18-13(30)12(29)14(33-18)17(31)20-2/h8-9,12-14,18,29-30H,4-7H2,1-3H3,(H,20,31)(H,21,23,24)/t12-,13+,14-,18+/m0/s1
• InChIKey: NIJJURWXLGFEPQ-MOROJQBDSA-N
• XLogP: -1.22
• TPSA: 174.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide (CID 155374836) is (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide is CCCNc1nc(-n2cc(CCOC)nn2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide?

The InChIKey is NIJJURWXLGFEPQ-MOROJQBDSA-N. The full InChI is InChI=1S/C19H27N9O5/c1-4-6-21-15-11-16(24-19(23-15)28-8-10(25-26-28)5-7-32-3)27(9-22-11)18-13(30)12(29)14(33-18)17(31)20-2/h8-9,12-14,18,29-30H,4-7H2,1-3H3,(H,20,31)(H,21,23,24)/t12-,13+,14-,18+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide?

(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide has a molecular weight of 461.48 g/mol, XLogP of -1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 155374836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).