[(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate

C47H53F3N10O24P4S2 — CID 162598846

About [(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate

[(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate (PubChem CID 162598846) has the molecular formula C47H53F3N10O24P4S2 and a molecular weight of 1387.01 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate
• PubChem CID: 162598846
• Molecular Formula: C47H53F3N10O24P4S2
• Molecular Weight: 1387.01 g/mol
• Exact Mass: 1386.16
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate
• SMILES: CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](Cn3ccc(=O)[nH]c3=O)[C@H](OC(=O)Nc3ccccc3)[C@@H]2OC(=O)Nc2ccccc2)[C@@H](O)[C@H]1OC(=O)Nc1ccccc1
• InChI: InChI=1S/C47H53F3N10O24P4S2/c1-89-22-19-51-39-34-40(58-42(57-39)90-21-18-47(48,49)50)60(26-52-34)41-38(81-46(66)55-29-15-9-4-10-16-29)35(62)31(78-41)24-75-85(67,68)82-87(71,72)84-88(73,74)83-86(69,70)76-25-32-37(80-45(65)54-28-13-7-3-8-14-28)36(79-44(64)53-27-11-5-2-6-12-27)30(77-32)23-59-20-17-33(61)56-43(59)63/h2-17,20,26,30-32,35-38,41,62H,18-19,21-25H2,1H3,(H,53,64)(H,54,65)(H,55,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,51,57,58)(H,56,61,63)/t30-,31+,32+,35+,36-,37+,38+,41+/m0/s1
• InChIKey: UGYWTQTXBZORJP-UNTUQMQNSA-N
• XLogP: 6.56
• TPSA: 459.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1387.01
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate?

The IUPAC name of [(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate (CID 162598846) is [(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate.

What is the SMILES notation for [(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate?

The canonical SMILES for [(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate is CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](Cn3ccc(=O)[nH]c3=O)[C@H](OC(=O)Nc3ccccc3)[C@@H]2OC(=O)Nc2ccccc2)[C@@H](O)[C@H]1OC(=O)Nc1ccccc1.

What is the InChIKey of [(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate?

The InChIKey is UGYWTQTXBZORJP-UNTUQMQNSA-N. The full InChI is InChI=1S/C47H53F3N10O24P4S2/c1-89-22-19-51-39-34-40(58-42(57-39)90-21-18-47(48,49)50)60(26-52-34)41-38(81-46(66)55-29-15-9-4-10-16-29)35(62)31(78-41)24-75-85(67,68)82-87(71,72)84-88(73,74)83-86(69,70)76-25-32-37(80-45(65)54-28-13-7-3-8-14-28)36(79-44(64)53-27-11-5-2-6-12-27)30(77-32)23-59-20-17-33(61)56-43(59)63/h2-17,20,26,30-32,35-38,41,62H,18-19,21-25H2,1H3,(H,53,64)(H,54,65)(H,55,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,51,57,58)(H,56,61,63)/t30-,31+,32+,35+,36-,37+,38+,41+/m0/s1.

What are the key properties of [(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate?

[(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate has a molecular weight of 1387.01 g/mol, XLogP of 6.56, 28 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate is sourced from PubChem (CID 162598846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).