[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate

C20H30N7O9P — CID 73330330

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate (PubChem CID 73330330) has the molecular formula C20H30N7O9P and a molecular weight of 543.47 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate
• PubChem CID: 73330330
• Molecular Formula: C20H30N7O9P
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.18
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate
• SMILES: C/C=C/C(=O)NCCCC[C@@H](N)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H30N7O9P/c1-2-5-13(28)23-7-4-3-6-11(21)20(31)36-37(32,33)34-8-12-15(29)16(30)19(35-12)27-10-26-14-17(22)24-9-25-18(14)27/h2,5,9-12,15-16,19,29-30H,3-4,6-8,21H2,1H3,(H,23,28)(H,32,33)(H2,22,24,25)/b5-2+/t11-,12-,15-,16-,19-/m1/s1
• InChIKey: ILVVVZQSKVIFML-XNGPLBMESA-N
• XLogP: -1.12
• TPSA: 247.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate (CID 73330330) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate is C/C=C/C(=O)NCCCC[C@@H](N)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate?

The InChIKey is ILVVVZQSKVIFML-XNGPLBMESA-N. The full InChI is InChI=1S/C20H30N7O9P/c1-2-5-13(28)23-7-4-3-6-11(21)20(31)36-37(32,33)34-8-12-15(29)16(30)19(35-12)27-10-26-14-17(22)24-9-25-18(14)27/h2,5,9-12,15-16,19,29-30H,3-4,6-8,21H2,1H3,(H,23,28)(H,32,33)(H2,22,24,25)/b5-2+/t11-,12-,15-,16-,19-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate has a molecular weight of 543.47 g/mol, XLogP of -1.12, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2-amino-6-[[(E)-but-2-enoyl]amino]hexanoate is sourced from PubChem (CID 73330330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).