1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C35H47N9O21P4S4-4 — CID 172503505

About 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 172503505) has the molecular formula C35H47N9O21P4S4-4 and a molecular weight of 1181.97 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 172503505
• Molecular Formula: C35H47N9O21P4S4-4
• Molecular Weight: 1181.97 g/mol
• Exact Mass: 1181.07
• IUPAC Name: 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2CC(OP(=O)([S-])OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)CC3OP([O-])(=S)OCCO)[C@@H](COP([O-])(=S)OC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP([O-])(=S)OC(C)C)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C35H51N9O21P4S4/c1-16(2)62-67(52,71)56-12-24-21(9-27(61-24)44-15-37-28-29(44)38-33(36)39-32(28)48)65-69(54,73)58-14-23-20(8-26(60-23)43-11-18(4)31(47)41-35(43)50)64-68(53,72)57-13-22-19(63-66(51,70)55-6-5-45)7-25(59-22)42-10-17(3)30(46)40-34(42)49/h10-11,15-16,19-27,45H,5-9,12-14H2,1-4H3,(H,51,70)(H,52,71)(H,53,72)(H,54,73)(H,40,46,49)(H,41,47,50)(H3,36,38,39,48)/p-4/t19?,20?,21?,22-,23-,24-,25-,26-,27-,66?,67?,68?,69?/m1/s1
• InChIKey: HZRPNTDVGXMGPT-CKHJFVILSA-J
• XLogP: -1.67
• TPSA: 407.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.97
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 172503505) is 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CC(OP(=O)([S-])OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)CC3OP([O-])(=S)OCCO)[C@@H](COP([O-])(=S)OC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP([O-])(=S)OC(C)C)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is HZRPNTDVGXMGPT-CKHJFVILSA-J. The full InChI is InChI=1S/C35H51N9O21P4S4/c1-16(2)62-67(52,71)56-12-24-21(9-27(61-24)44-15-37-28-29(44)38-33(36)39-32(28)48)65-69(54,73)58-14-23-20(8-26(60-23)43-11-18(4)31(47)41-35(43)50)64-68(53,72)57-13-22-19(63-66(51,70)55-6-5-45)7-25(59-22)42-10-17(3)30(46)40-34(42)49/h10-11,15-16,19-27,45H,5-9,12-14H2,1-4H3,(H,51,70)(H,52,71)(H,53,72)(H,54,73)(H,40,46,49)(H,41,47,50)(H3,36,38,39,48)/p-4/t19?,20?,21?,22-,23-,24-,25-,26-,27-,66?,67?,68?,69?/m1/s1.

What are the key properties of 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1181.97 g/mol, XLogP of -1.67, 23 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-5-[[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[oxido(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[2-hydroxyethoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 172503505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).