S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate

C27H39N4O10PS — CID 163660391

About S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate

S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate (PubChem CID 163660391) has the molecular formula C27H39N4O10PS and a molecular weight of 642.67 g/mol. Its IUPAC name is S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate.

Molecular Properties

• Compound Name: S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
• PubChem CID: 163660391
• Molecular Formula: C27H39N4O10PS
• Molecular Weight: 642.67 g/mol
• Exact Mass: 642.21
• IUPAC Name: S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
• SMILES: COC(=O)NCCC(C)(C)C(=O)SCCO[P@](=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C27H39N4O10PS/c1-18-22(33)20(41-23(18)31-13-10-21(32)30-25(31)35)17-40-42(37,29-16-19-8-6-5-7-9-19)39-14-15-43-24(34)27(2,3)11-12-28-26(36)38-4/h5-10,13,18,20,22-23,33H,11-12,14-17H2,1-4H3,(H,28,36)(H,29,37)(H,30,32,35)/t18-,20+,22-,23+,42+/m0/s1
• InChIKey: ITWOOIZKBYVFBT-PHKGAGBJSA-N
• XLogP: 2.39
• TPSA: 187.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.67
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate?

The IUPAC name of S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate (CID 163660391) is S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate.

What is the SMILES notation for S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate?

The canonical SMILES for S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate is COC(=O)NCCC(C)(C)C(=O)SCCO[P@](=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C)[C@@H]1O.

What is the InChIKey of S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate?

The InChIKey is ITWOOIZKBYVFBT-PHKGAGBJSA-N. The full InChI is InChI=1S/C27H39N4O10PS/c1-18-22(33)20(41-23(18)31-13-10-21(32)30-25(31)35)17-40-42(37,29-16-19-8-6-5-7-9-19)39-14-15-43-24(34)27(2,3)11-12-28-26(36)38-4/h5-10,13,18,20,22-23,33H,11-12,14-17H2,1-4H3,(H,28,36)(H,29,37)(H,30,32,35)/t18-,20+,22-,23+,42+/m0/s1.

What are the key properties of S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate?

S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate has a molecular weight of 642.67 g/mol, XLogP of 2.39, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate is sourced from PubChem (CID 163660391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).