2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid

C26H28ClN5O7 — CID 153300986

About 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid

2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid (PubChem CID 153300986) has the molecular formula C26H28ClN5O7 and a molecular weight of 557.99 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
• PubChem CID: 153300986
• Molecular Formula: C26H28ClN5O7
• Molecular Weight: 557.99 g/mol
• Exact Mass: 557.17
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
• SMILES: C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H](n2cnc3c(N4CC[C@H](CO)C4)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C26H28ClN5O7/c1-2-26(37)18(13-38-17(24(35)36)10-15-6-4-3-5-7-15)39-23(20(26)34)32-14-28-19-21(29-25(27)30-22(19)32)31-9-8-16(11-31)12-33/h1,3-7,14,16-18,20,23,33-34,37H,8-13H2,(H,35,36)/t16-,17?,18+,20-,23+,26+/m0/s1
• InChIKey: SRUUJMJOCZPDEM-INBDZUSUSA-N
• XLogP: 0.63
• TPSA: 163.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.99
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid (CID 153300986) is 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid is C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H](n2cnc3c(N4CC[C@H](CO)C4)nc(Cl)nc32)[C@@H]1O.

What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

The InChIKey is SRUUJMJOCZPDEM-INBDZUSUSA-N. The full InChI is InChI=1S/C26H28ClN5O7/c1-2-26(37)18(13-38-17(24(35)36)10-15-6-4-3-5-7-15)39-23(20(26)34)32-14-28-19-21(29-25(27)30-22(19)32)31-9-8-16(11-31)12-33/h1,3-7,14,16-18,20,23,33-34,37H,8-13H2,(H,35,36)/t16-,17?,18+,20-,23+,26+/m0/s1.

What are the key properties of 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid?

2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid has a molecular weight of 557.99 g/mol, XLogP of 0.63, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 153300986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).