[(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate

C47H52F3N9O23P4S2 — CID 16739220

About [(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate

[(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate (PubChem CID 16739220) has the molecular formula C47H52F3N9O23P4S2 and a molecular weight of 1356.00 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate
• PubChem CID: 16739220
• Molecular Formula: C47H52F3N9O23P4S2
• Molecular Weight: 1356.00 g/mol
• Exact Mass: 1355.15
• IUPAC Name: [(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-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](n3ccc(=O)[nH]c3=O)[C@H]3OC(Cc4ccccc4)O[C@H]32)[C@@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1
• InChI: InChI=1S/C47H52F3N9O23P4S2/c1-87-22-19-51-39-34-40(57-43(56-39)88-21-18-47(48,49)50)59(26-52-34)42-38(79-46(63)54-29-15-9-4-10-16-29)36(78-45(62)53-28-13-7-3-8-14-28)31(75-42)25-73-84(66,67)81-86(70,71)82-85(68,69)80-83(64,65)72-24-30-35-37(41(74-30)58-20-17-32(60)55-44(58)61)77-33(76-35)23-27-11-5-2-6-12-27/h2-17,20,26,30-31,33,35-38,41-42H,18-19,21-25H2,1H3,(H,53,62)(H,54,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,51,56,57)(H,55,60,61)/t30-,31+,33?,35-,36+,37-,38+,41-,42+/m0/s1
• InChIKey: KVAXAAPHINDGHU-GUPHEAPYSA-N
• XLogP: 7.06
• TPSA: 419.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1356.00
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate?

The IUPAC name of [(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate (CID 16739220) is [(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-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](n3ccc(=O)[nH]c3=O)[C@H]3OC(Cc4ccccc4)O[C@H]32)[C@@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate?

The InChIKey is KVAXAAPHINDGHU-GUPHEAPYSA-N. The full InChI is InChI=1S/C47H52F3N9O23P4S2/c1-87-22-19-51-39-34-40(57-43(56-39)88-21-18-47(48,49)50)59(26-52-34)42-38(79-46(63)54-29-15-9-4-10-16-29)36(78-45(62)53-28-13-7-3-8-14-28)31(75-42)25-73-84(66,67)81-86(70,71)82-85(68,69)80-83(64,65)72-24-30-35-37(41(74-30)58-20-17-32(60)55-44(58)61)77-33(76-35)23-27-11-5-2-6-12-27/h2-17,20,26,30-31,33,35-38,41-42H,18-19,21-25H2,1H3,(H,53,62)(H,54,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,51,56,57)(H,55,60,61)/t30-,31+,33?,35-,36+,37-,38+,41-,42+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate?

[(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate has a molecular weight of 1356.00 g/mol, XLogP of 7.06, 27 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[[[[[(3aS,4S,6S,6aS)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-4-(phenylcarbamoyloxy)oxolan-3-yl] N-phenylcarbamate is sourced from PubChem (CID 16739220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).