[[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid

C97H114ClN11O44P8S — CID 160574737

About [[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid

[[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid (PubChem CID 160574737) has the molecular formula C97H114ClN11O44P8S and a molecular weight of 2453.32 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid
• PubChem CID: 160574737
• Molecular Formula: C97H114ClN11O44P8S
• Molecular Weight: 2453.32 g/mol
• Exact Mass: 2451.43
• IUPAC Name: [[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid
• SMILES: CCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)Cc3cccc4ccccc34)C(O)[C@@H]2O)c(=O)n1.O=C(O)CCCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(NC(=O)Cc3cccc4ccccc34)nc2=O)[C@@H](O)C1O.O=c1nc(NCC2CCCCC2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)c2ccc(Cl)cc2)C(O)[C@@H]1O.O=c1nc(SCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)Cc2cccc3ccccc23)C(O)[C@@H]1O
• InChI: InChI=1S/C27H28N2O10P2S.C25H29N3O13P2.C23H27N3O11P2.C22H30ClN3O10P2/c30-24-22(15-37-41(35,36)39-40(33,34)16-20-11-6-10-19-9-4-5-12-21(19)20)38-26(25(24)31)29-14-13-23(28-27(29)32)42-17-18-7-2-1-3-8-18;29-20(13-16-7-3-6-15-5-1-2-8-17(15)16)26-19-10-11-28(25(34)27-19)24-23(33)22(32)18(40-24)14-39-43(37,38)41-42(35,36)12-4-9-21(30)31;1-2-19(27)24-18-10-11-26(23(30)25-18)22-21(29)20(28)17(36-22)12-35-39(33,34)37-38(31,32)13-15-8-5-7-14-6-3-4-9-16(14)15;23-15-6-8-16(9-7-15)37(30,31)36-38(32,33)34-13-17-19(27)20(28)21(35-17)26-11-10-18(25-22(26)29)24-12-14-4-2-1-3-5-14/h1-14,22,24-26,30-31H,15-17H2,(H,33,34)(H,35,36);1-3,5-8,10-11,18,22-24,32-33H,4,9,12-14H2,(H,30,31)(H,35,36)(H,37,38)(H,26,27,29,34);3-11,17,20-22,28-29H,2,12-13H2,1H3,(H,31,32)(H,33,34)(H,24,25,27,30);6-11,14,17,19-21,27-28H,1-5,12-13H2,(H,30,31)(H,32,33)(H,24,25,29)/t22-,24?,25+,26-;18-,22?,23+,24-;17-,20?,21+,22-;17-,19?,20+,21-/m1111/s1
• InChIKey: RAZQMBWMIFZQHL-OFQFCDFGSA-N
• XLogP: 9.24
• TPSA: 818.09 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 45
• Rotatable Bonds: 44
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2453.32
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?

The IUPAC name of [[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid (CID 160574737) is [[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid.

What is the SMILES notation for [[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?

The canonical SMILES for [[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid is CCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)Cc3cccc4ccccc34)C(O)[C@@H]2O)c(=O)n1.O=C(O)CCCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(NC(=O)Cc3cccc4ccccc34)nc2=O)[C@@H](O)C1O.O=c1nc(NCC2CCCCC2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)c2ccc(Cl)cc2)C(O)[C@@H]1O.O=c1nc(SCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)Cc2cccc3ccccc23)C(O)[C@@H]1O.

What is the InChIKey of [[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?

The InChIKey is RAZQMBWMIFZQHL-OFQFCDFGSA-N. The full InChI is InChI=1S/C27H28N2O10P2S.C25H29N3O13P2.C23H27N3O11P2.C22H30ClN3O10P2/c30-24-22(15-37-41(35,36)39-40(33,34)16-20-11-6-10-19-9-4-5-12-21(19)20)38-26(25(24)31)29-14-13-23(28-27(29)32)42-17-18-7-2-1-3-8-18;29-20(13-16-7-3-6-15-5-1-2-8-17(15)16)26-19-10-11-28(25(34)27-19)24-23(33)22(32)18(40-24)14-39-43(37,38)41-42(35,36)12-4-9-21(30)31;1-2-19(27)24-18-10-11-26(23(30)25-18)22-21(29)20(28)17(36-22)12-35-39(33,34)37-38(31,32)13-15-8-5-7-14-6-3-4-9-16(14)15;23-15-6-8-16(9-7-15)37(30,31)36-38(32,33)34-13-17-19(27)20(28)21(35-17)26-11-10-18(25-22(26)29)24-12-14-4-2-1-3-5-14/h1-14,22,24-26,30-31H,15-17H2,(H,33,34)(H,35,36);1-3,5-8,10-11,18,22-24,32-33H,4,9,12-14H2,(H,30,31)(H,35,36)(H,37,38)(H,26,27,29,34);3-11,17,20-22,28-29H,2,12-13H2,1H3,(H,31,32)(H,33,34)(H,24,25,27,30);6-11,14,17,19-21,27-28H,1-5,12-13H2,(H,30,31)(H,32,33)(H,24,25,29)/t22-,24?,25+,26-;18-,22?,23+,24-;17-,20?,21+,22-;17-,19?,20+,21-/m1111/s1.

What are the key properties of [[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid?

[[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid has a molecular weight of 2453.32 g/mol, XLogP of 9.24, 44 rotatable bonds, 20 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(4-benzylsulfanyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid;(4-chlorophenyl)-[[(2R,4S,5R)-5-[4-(cyclohexylmethylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid;4-[[[(2R,4S,5R)-3,4-dihydroxy-5-[4-[(2-naphthalen-1-ylacetyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]butanoic acid;[[(2R,4S,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid is sourced from PubChem (CID 160574737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).