S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate

C30H44N7O8PS — CID 144606332

About S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate

S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate (PubChem CID 144606332) has the molecular formula C30H44N7O8PS and a molecular weight of 693.76 g/mol. Its IUPAC name is S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
• PubChem CID: 144606332
• Molecular Formula: C30H44N7O8PS
• Molecular Weight: 693.76 g/mol
• Exact Mass: 693.27
• IUPAC Name: S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)CCNC(=O)OC)C[C@@H]1C
• InChI: InChI=1S/C30H44N7O8PS/c1-6-42-25-23-24(35-28(31)36-25)37(19-33-23)26-20(2)16-22(45-26)18-44-46(40,34-17-21-10-8-7-9-11-21)43-14-15-47-27(38)30(3,4)12-13-32-29(39)41-5/h7-11,19-20,22,26H,6,12-18H2,1-5H3,(H,32,39)(H,34,40)(H2,31,35,36)/t20-,22-,26+,46?/m0/s1
• InChIKey: WTNXGRWCOORPGJ-XYNDZVAKSA-N
• XLogP: 4.69
• TPSA: 191.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.76
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate?

The IUPAC name of S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate (CID 144606332) is S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate.

What is the SMILES notation for S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate?

The canonical SMILES for S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)CCNC(=O)OC)C[C@@H]1C.

What is the InChIKey of S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate?

The InChIKey is WTNXGRWCOORPGJ-XYNDZVAKSA-N. The full InChI is InChI=1S/C30H44N7O8PS/c1-6-42-25-23-24(35-28(31)36-25)37(19-33-23)26-20(2)16-22(45-26)18-44-46(40,34-17-21-10-8-7-9-11-21)43-14-15-47-27(38)30(3,4)12-13-32-29(39)41-5/h7-11,19-20,22,26H,6,12-18H2,1-5H3,(H,32,39)(H,34,40)(H2,31,35,36)/t20-,22-,26+,46?/m0/s1.

What are the key properties of S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate?

S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate has a molecular weight of 693.76 g/mol, XLogP of 4.69, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2S,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate is sourced from PubChem (CID 144606332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).