2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid

C17H25ClN5O9P — CID 118469692

About 2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid

2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid (PubChem CID 118469692) has the molecular formula C17H25ClN5O9P and a molecular weight of 509.84 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid
• PubChem CID: 118469692
• Molecular Formula: C17H25ClN5O9P
• Molecular Weight: 509.84 g/mol
• Exact Mass: 509.11
• IUPAC Name: 2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid
• SMILES: CCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(C)(C(=O)O)P(=O)(O)OCC)[C@H](O)[C@H]1O
• InChI: InChI=1S/C17H25ClN5O9P/c1-4-19-12-9-13(22-16(18)21-12)23(7-20-9)14-11(25)10(24)8(32-14)6-30-17(3,15(26)27)33(28,29)31-5-2/h7-8,10-11,14,24-25H,4-6H2,1-3H3,(H,26,27)(H,28,29)(H,19,21,22)/t8-,10+,11-,14-,17?/m1/s1
• InChIKey: CNDDCJTWXLAVCA-HSIRGMKVSA-N
• XLogP: 0.57
• TPSA: 198.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.84
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid?

The IUPAC name of 2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid (CID 118469692) is 2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid.

What is the SMILES notation for 2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid?

The canonical SMILES for 2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid is CCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(C)(C(=O)O)P(=O)(O)OCC)[C@H](O)[C@H]1O.

What is the InChIKey of 2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid?

The InChIKey is CNDDCJTWXLAVCA-HSIRGMKVSA-N. The full InChI is InChI=1S/C17H25ClN5O9P/c1-4-19-12-9-13(22-16(18)21-12)23(7-20-9)14-11(25)10(24)8(32-14)6-30-17(3,15(26)27)33(28,29)31-5-2/h7-8,10-11,14,24-25H,4-6H2,1-3H3,(H,26,27)(H,28,29)(H,19,21,22)/t8-,10+,11-,14-,17?/m1/s1.

What are the key properties of 2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid?

2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid has a molecular weight of 509.84 g/mol, XLogP of 0.57, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid is sourced from PubChem (CID 118469692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).