propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H36N6O7P2S — CID 170246077

About propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170246077) has the molecular formula C25H36N6O7P2S and a molecular weight of 626.61 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170246077
• Molecular Formula: C25H36N6O7P2S
• Molecular Weight: 626.61 g/mol
• Exact Mass: 626.18
• IUPAC Name: propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1OC(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](S)[C@@]1(C)P
• InChI: InChI=1S/C25H36N6O7P2S/c1-6-34-21-18-20(28-24(26)29-21)31(13-27-18)23-25(5,39)19(41)17(37-23)12-35-40(33,38-16-10-8-7-9-11-16)30-15(4)22(32)36-14(2)3/h7-11,13-15,17,19,23,41H,6,12,39H2,1-5H3,(H,30,33)(H2,26,28,29)/t15-,17?,19+,23+,25+,40?/m0/s1
• InChIKey: XUKQMYMNYKSXCI-NGTCRSTISA-N
• XLogP: 3.77
• TPSA: 161.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 170246077) is propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1OC(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](S)[C@@]1(C)P.

What is the InChIKey of propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XUKQMYMNYKSXCI-NGTCRSTISA-N. The full InChI is InChI=1S/C25H36N6O7P2S/c1-6-34-21-18-20(28-24(26)29-21)31(13-27-18)23-25(5,39)19(41)17(37-23)12-35-40(33,38-16-10-8-7-9-11-16)30-15(4)22(32)36-14(2)3/h7-11,13-15,17,19,23,41H,6,12,39H2,1-5H3,(H,30,33)(H2,26,28,29)/t15-,17?,19+,23+,25+,40?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 626.61 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(3R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyl-4-phosphanyl-3-sulfanyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170246077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).