(2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide

C25H28N6O8 — CID 177498705

About (2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 177498705) has the molecular formula C25H28N6O8 and a molecular weight of 540.53 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 177498705
• Molecular Formula: C25H28N6O8
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.20
• IUPAC Name: (2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: COc1cc(OCC#Cc2nc(N)c3ncn([C@@H]4O[C@H](C(=O)NC5CC5)[C@@H](O)[C@H]4O)c3n2)cc(OC)c1OC
• InChI: InChI=1S/C25H28N6O8/c1-35-14-9-13(10-15(36-2)20(14)37-3)38-8-4-5-16-29-22(26)17-23(30-16)31(11-27-17)25-19(33)18(32)21(39-25)24(34)28-12-6-7-12/h9-12,18-19,21,25,32-33H,6-8H2,1-3H3,(H,28,34)(H2,26,29,30)/t18-,19+,21-,25+/m0/s1
• InChIKey: ZPLXLTNPTHTMIQ-KLGLLFHNSA-N
• XLogP: -0.24
• TPSA: 185.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide (CID 177498705) is (2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide is COc1cc(OCC#Cc2nc(N)c3ncn([C@@H]4O[C@H](C(=O)NC5CC5)[C@@H](O)[C@H]4O)c3n2)cc(OC)c1OC.

What is the InChIKey of (2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is ZPLXLTNPTHTMIQ-KLGLLFHNSA-N. The full InChI is InChI=1S/C25H28N6O8/c1-35-14-9-13(10-15(36-2)20(14)37-3)38-8-4-5-16-29-22(26)17-23(30-16)31(11-27-17)25-19(33)18(32)21(39-25)24(34)28-12-6-7-12/h9-12,18-19,21,25,32-33H,6-8H2,1-3H3,(H,28,34)(H2,26,29,30)/t18-,19+,21-,25+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 540.53 g/mol, XLogP of -0.24, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 177498705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).