propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

C29H36F2N7O6PS — CID 138648038

About propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (PubChem CID 138648038) has the molecular formula C29H36F2N7O6PS and a molecular weight of 679.69 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 138648038
• Molecular Formula: C29H36F2N7O6PS
• Molecular Weight: 679.69 g/mol
• Exact Mass: 679.22
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=S)(OC[C@@]1(F)O[C@@H](n2cnc3c(N(C)C)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C29H36F2N7O6PS/c1-16(2)42-24(39)17(3)36-45(46,44-20-13-9-11-18-10-7-8-12-19(18)20)41-14-29(31)25(40)28(4,30)26(43-29)38-15-33-21-22(37(5)6)34-27(32)35-23(21)38/h7-13,15-17,25-26,40H,14H2,1-6H3,(H,36,46)(H2,32,34,35)/t17-,25-,26+,28+,29+,45-/m0/s1
• InChIKey: XQISGOBVZYSGNC-HKQNJWHNSA-N
• XLogP: 4.16
• TPSA: 159.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.69
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (CID 138648038) is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=S)(OC[C@@]1(F)O[C@@H](n2cnc3c(N(C)C)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1cccc2ccccc12.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The InChIKey is XQISGOBVZYSGNC-HKQNJWHNSA-N. The full InChI is InChI=1S/C29H36F2N7O6PS/c1-16(2)42-24(39)17(3)36-45(46,44-20-13-9-11-18-10-7-8-12-19(18)20)41-14-29(31)25(40)28(4,30)26(43-29)38-15-33-21-22(37(5)6)34-27(32)35-23(21)38/h7-13,15-17,25-26,40H,14H2,1-6H3,(H,36,46)(H2,32,34,35)/t17-,25-,26+,28+,29+,45-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 679.69 g/mol, XLogP of 4.16, 11 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-[[[(2S,3S,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 138648038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).