2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid

C14H15ClN6O7 — CID 158934174

About 2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid

2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid (PubChem CID 158934174) has the molecular formula C14H15ClN6O7 and a molecular weight of 414.76 g/mol. Its IUPAC name is 2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid
• PubChem CID: 158934174
• Molecular Formula: C14H15ClN6O7
• Molecular Weight: 414.76 g/mol
• Exact Mass: 414.07
• IUPAC Name: 2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid
• SMILES: C=N[C@H]1[C@@H](O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(C(=O)O)C(=O)O
• InChI: InChI=1S/C14H15ClN6O7/c1-17-5-4(2-27-8(12(23)24)13(25)26)28-11(7(5)22)21-3-18-6-9(16)19-14(15)20-10(6)21/h3-5,7-8,11,22H,1-2H2,(H,23,24)(H,25,26)(H2,16,19,20)/t4-,5-,7-,11-/m1/s1
• InChIKey: JJLCTQFXBZJGON-LHZBONMMSA-N
• XLogP: -1.06
• TPSA: 195.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.76
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid?

The IUPAC name of 2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid (CID 158934174) is 2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid.

What is the SMILES notation for 2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid?

The canonical SMILES for 2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid is C=N[C@H]1[C@@H](O)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1COC(C(=O)O)C(=O)O.

What is the InChIKey of 2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid?

The InChIKey is JJLCTQFXBZJGON-LHZBONMMSA-N. The full InChI is InChI=1S/C14H15ClN6O7/c1-17-5-4(2-27-8(12(23)24)13(25)26)28-11(7(5)22)21-3-18-6-9(16)19-14(15)20-10(6)21/h3-5,7-8,11,22H,1-2H2,(H,23,24)(H,25,26)(H2,16,19,20)/t4-,5-,7-,11-/m1/s1.

What are the key properties of 2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid?

2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid has a molecular weight of 414.76 g/mol, XLogP of -1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-hydroxy-3-(methylideneamino)oxolan-2-yl]methoxy]propanedioic acid is sourced from PubChem (CID 158934174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).