(Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid

C15H21N7O5 — CID 67763217

About (Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid

(Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid (PubChem CID 67763217) has the molecular formula C15H21N7O5 and a molecular weight of 379.38 g/mol. Its IUPAC name is (Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid
• PubChem CID: 67763217
• Molecular Formula: C15H21N7O5
• Molecular Weight: 379.38 g/mol
• Exact Mass: 379.16
• IUPAC Name: (Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC/C=C\C(N)C(=O)O)C(O)C1O
• InChI: InChI=1S/C15H21N7O5/c16-7(15(25)26)2-1-3-18-4-8-10(23)11(24)14(27-8)22-6-21-9-12(17)19-5-20-13(9)22/h1-2,5-8,10-11,14,18,23-24H,3-4,16H2,(H,25,26)(H2,17,19,20)/b2-1-/t7?,8-,10?,11?,14-/m1/s1
• InChIKey: GPNBYWWWKHLWFV-BOHSECQESA-N
• XLogP: -2.41
• TPSA: 194.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	379.38
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid?

The IUPAC name of (Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid (CID 67763217) is (Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid.

What is the SMILES notation for (Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid?

The canonical SMILES for (Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC/C=C\C(N)C(=O)O)C(O)C1O.

What is the InChIKey of (Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid?

The InChIKey is GPNBYWWWKHLWFV-BOHSECQESA-N. The full InChI is InChI=1S/C15H21N7O5/c16-7(15(25)26)2-1-3-18-4-8-10(23)11(24)14(27-8)22-6-21-9-12(17)19-5-20-13(9)22/h1-2,5-8,10-11,14,18,23-24H,3-4,16H2,(H,25,26)(H2,17,19,20)/b2-1-/t7?,8-,10?,11?,14-/m1/s1.

What are the key properties of (Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid?

(Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid has a molecular weight of 379.38 g/mol, XLogP of -2.41, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid is sourced from PubChem (CID 67763217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).