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

C19H30N7O9P — CID 73254833

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

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-6-(propanoylamino)hexanoate (PubChem CID 73254833) has the molecular formula C19H30N7O9P and a molecular weight of 531.46 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-6-(propanoylamino)hexanoate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-6-(propanoylamino)hexanoate
• PubChem CID: 73254833
• Molecular Formula: C19H30N7O9P
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.18
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-6-(propanoylamino)hexanoate
• SMILES: CCC(=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/C19H30N7O9P/c1-2-12(27)22-6-4-3-5-10(20)19(30)35-36(31,32)33-7-11-14(28)15(29)18(34-11)26-9-25-13-16(21)23-8-24-17(13)26/h8-11,14-15,18,28-29H,2-7,20H2,1H3,(H,22,27)(H,31,32)(H2,21,23,24)/t10-,11+,14+,15+,18+/m0/s1
• InChIKey: DOJLWXPRSAYJFD-MBRXSIFGSA-N
• XLogP: -1.29
• TPSA: 247.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	-1.29
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': '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] (2S)-2-amino-6-(propanoylamino)hexanoate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-6-(propanoylamino)hexanoate (CID 73254833) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-6-(propanoylamino)hexanoate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-6-(propanoylamino)hexanoate is CCC(=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] (2S)-2-amino-6-(propanoylamino)hexanoate?

The InChIKey is DOJLWXPRSAYJFD-MBRXSIFGSA-N. The full InChI is InChI=1S/C19H30N7O9P/c1-2-12(27)22-6-4-3-5-10(20)19(30)35-36(31,32)33-7-11-14(28)15(29)18(34-11)26-9-25-13-16(21)23-8-24-17(13)26/h8-11,14-15,18,28-29H,2-7,20H2,1H3,(H,22,27)(H,31,32)(H2,21,23,24)/t10-,11+,14+,15+,18+/m0/s1.

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

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-6-(propanoylamino)hexanoate has a molecular weight of 531.46 g/mol, XLogP of -1.29, 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] (2S)-2-amino-6-(propanoylamino)hexanoate is sourced from PubChem (CID 73254833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).