2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid

C16H17N5O9 — CID 67842068

About 2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid

2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid (PubChem CID 67842068) has the molecular formula C16H17N5O9 and a molecular weight of 423.34 g/mol. Its IUPAC name is 2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid
• PubChem CID: 67842068
• Molecular Formula: C16H17N5O9
• Molecular Weight: 423.34 g/mol
• Exact Mass: 423.10
• IUPAC Name: 2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)CC(=CC(=O)O)C(=O)O)C(O)C1O
• InChI: InChI=1S/C16H17N5O9/c17-13-10-14(19-4-18-13)21(5-20-10)15-12(26)11(25)7(30-15)3-29-9(24)2-6(16(27)28)1-8(22)23/h1,4-5,7,11-12,15,25-26H,2-3H2,(H,22,23)(H,27,28)(H2,17,18,19)/t7-,11?,12?,15-/m1/s1
• InChIKey: ITYPENSXKIKNNR-PZOJCECCSA-N
• XLogP: -1.94
• TPSA: 220.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.34
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid?

The IUPAC name of 2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid (CID 67842068) is 2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid.

What is the SMILES notation for 2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid?

The canonical SMILES for 2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)CC(=CC(=O)O)C(=O)O)C(O)C1O.

What is the InChIKey of 2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid?

The InChIKey is ITYPENSXKIKNNR-PZOJCECCSA-N. The full InChI is InChI=1S/C16H17N5O9/c17-13-10-14(19-4-18-13)21(5-20-10)15-12(26)11(25)7(30-15)3-29-9(24)2-6(16(27)28)1-8(22)23/h1,4-5,7,11-12,15,25-26H,2-3H2,(H,22,23)(H,27,28)(H2,17,18,19)/t7-,11?,12?,15-/m1/s1.

What are the key properties of 2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid?

2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid has a molecular weight of 423.34 g/mol, XLogP of -1.94, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]but-2-enedioic acid is sourced from PubChem (CID 67842068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).