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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C40H61N9O23P4S3 — CID 174043829

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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174043829) has the molecular formula C40H61N9O23P4S3 and a molecular weight of 1256.06 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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 174043829
• Molecular Formula: C40H61N9O23P4S3
• Molecular Weight: 1256.06 g/mol
• Exact Mass: 1255.20
• 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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COCCOC1C(OP(O)(=S)OCCCO)[C@@H](COP(C)(=O)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/C40H61N9O23P4S3/c1-20(2)69-75(58,78)64-17-26-24(13-29(67-26)49-19-42-30-33(49)43-38(41)44-36(30)53)71-76(59,79)65-16-25-23(12-28(66-25)47-14-21(3)34(51)45-39(47)54)70-73(6,56)63-18-27-31(72-74(57,77)62-9-7-8-50)32(61-11-10-60-5)37(68-27)48-15-22(4)35(52)46-40(48)55/h14-15,19-20,23-29,31-32,37,50H,7-13,16-18H2,1-6H3,(H,57,77)(H,58,78)(H,59,79)(H,45,51,54)(H,46,52,55)(H3,41,43,44,53)/t23?,24?,25-,26-,27-,28-,29-,31?,32?,37-,73?,74?,75?,76?/m1/s1
• InChIKey: YKZWRQRIBXJQME-HANQKWRNSA-N
• XLogP: 1.25
• TPSA: 414.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.06
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174043829) 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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is COCCOC1C(OP(O)(=S)OCCCO)[C@@H](COP(C)(=O)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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is YKZWRQRIBXJQME-HANQKWRNSA-N. The full InChI is InChI=1S/C40H61N9O23P4S3/c1-20(2)69-75(58,78)64-17-26-24(13-29(67-26)49-19-42-30-33(49)43-38(41)44-36(30)53)71-76(59,79)65-16-25-23(12-28(66-25)47-14-21(3)34(51)45-39(47)54)70-73(6,56)63-18-27-31(72-74(57,77)62-9-7-8-50)32(61-11-10-60-5)37(68-27)48-15-22(4)35(52)46-40(48)55/h14-15,19-20,23-29,31-32,37,50H,7-13,16-18H2,1-6H3,(H,57,77)(H,58,78)(H,59,79)(H,45,51,54)(H,46,52,55)(H3,41,43,44,53)/t23?,24?,25-,26-,27-,28-,29-,31?,32?,37-,73?,74?,75?,76?/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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1256.06 g/mol, XLogP of 1.25, 28 rotatable bonds, 8 hydrogen bond donors, and 29 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,5R)-3-[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174043829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).