1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C37H55N9O21P4S5 — CID 174135568

About 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174135568) has the molecular formula C37H55N9O21P4S5 and a molecular weight of 1246.12 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 174135568
• Molecular Formula: C37H55N9O21P4S5
• Molecular Weight: 1246.12 g/mol
• Exact Mass: 1245.11
• IUPAC Name: 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CO[C@H]1C(OP(O)(=S)OCCCO)[C@@H](COP(=S)(S)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(O)(=S)OC(C)C)O[C@H]1n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C37H55N9O21P4S5/c1-17(2)64-69(54,73)58-13-22-20(9-26(62-22)46-16-39-27-30(46)40-35(38)41-33(27)50)65-70(55,74)59-14-23-21(10-25(61-23)44-11-18(3)31(48)42-36(44)51)66-71(75,76)60-15-24-28(67-68(53,72)57-8-6-7-47)29(56-5)34(63-24)45-12-19(4)32(49)43-37(45)52/h11-12,16-17,20-26,28-29,34,47H,6-10,13-15H2,1-5H3,(H,53,72)(H,54,73)(H,55,74)(H,75,76)(H,42,48,51)(H,43,49,52)(H3,38,40,41,50)/t20?,21?,22-,23-,24-,25-,26-,28?,29+,34-,68?,69?,70?/m1/s1
• InChIKey: VXWOROWOFTUIKG-RDUSLCEFSA-N
• XLogP: 1.56
• TPSA: 387.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.12
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174135568) is 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is CO[C@H]1C(OP(O)(=S)OCCCO)[C@@H](COP(=S)(S)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(S)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(O)(=S)OC(C)C)O[C@H]1n1cc(C)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is VXWOROWOFTUIKG-RDUSLCEFSA-N. The full InChI is InChI=1S/C37H55N9O21P4S5/c1-17(2)64-69(54,73)58-13-22-20(9-26(62-22)46-16-39-27-30(46)40-35(38)41-33(27)50)65-70(55,74)59-14-23-21(10-25(61-23)44-11-18(3)31(48)42-36(44)51)66-71(75,76)60-15-24-28(67-68(53,72)57-8-6-7-47)29(56-5)34(63-24)45-12-19(4)32(49)43-37(45)52/h11-12,16-17,20-26,28-29,34,47H,6-10,13-15H2,1-5H3,(H,53,72)(H,54,73)(H,55,74)(H,75,76)(H,42,48,51)(H,43,49,52)(H3,38,40,41,50)/t20?,21?,22-,23-,24-,25-,26-,28?,29+,34-,68?,69?,70?/m1/s1.

What are the key properties of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1246.12 g/mol, XLogP of 1.56, 25 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,4S,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174135568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).