propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H29N6O8PS — CID 168510456

About propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 168510456) has the molecular formula C22H29N6O8PS and a molecular weight of 568.55 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 168510456
• Molecular Formula: C22H29N6O8PS
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.15
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)[C@@H](O)C1O)Oc1ccccc1
• InChI: InChI=1S/C22H29N6O8PS/c1-11(2)34-21(31)12(3)27-37(32,36-13-7-5-4-6-8-13)33-9-14-16(29)17(30)20(35-14)28-10-24-15-18(28)25-22(23)26-19(15)38/h4-8,10-12,14,16-17,20,29-30H,9H2,1-3H3,(H,27,32)(H3,23,25,26,38)/t12-,14+,16?,17-,20+,37?/m0/s1
• InChIKey: VCKNXILWUJSHHX-HZLWQFRPSA-N
• XLogP: 1.82
• TPSA: 196.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 168510456) is propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=S)nc(N)[nH]c32)[C@@H](O)C1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is VCKNXILWUJSHHX-HZLWQFRPSA-N. The full InChI is InChI=1S/C22H29N6O8PS/c1-11(2)34-21(31)12(3)27-37(32,36-13-7-5-4-6-8-13)33-9-14-16(29)17(30)20(35-14)28-10-24-15-18(28)25-22(23)26-19(15)38/h4-8,10-12,14,16-17,20,29-30H,9H2,1-3H3,(H,27,32)(H3,23,25,26,38)/t12-,14+,16?,17-,20+,37?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 568.55 g/mol, XLogP of 1.82, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 168510456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).