[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate

C78H102N10O51P8 — CID 159035708

About [[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate

[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate (PubChem CID 159035708) has the molecular formula C78H102N10O51P8 and a molecular weight of 2243.49 g/mol. Its IUPAC name is [[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
• PubChem CID: 159035708
• Molecular Formula: C78H102N10O51P8
• Molecular Weight: 2243.49 g/mol
• Exact Mass: 2242.36
• IUPAC Name: [[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
• SMILES: CC(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]2OC(Cc3ccccc3)OC12.CCCCCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)C1O.CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)C1OC(=O)Nc1ccccc1.CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(=O)Nc2ccccc2)C1O
• InChI: InChI=1S/C22H30N2O13P2.C20H26N2O12P2.2C18H23N3O13P2/c1-2-3-4-8-13-33-38(29,30)37-39(31,32)34-14-16-18(26)19(36-21(27)15-9-6-5-7-10-15)20(35-16)24-12-11-17(25)23-22(24)28;1-12(2)33-36(27,28)34-35(25,26)29-11-14-17-18(19(30-14)22-9-8-15(23)21-20(22)24)32-16(31-17)10-13-6-4-3-5-7-13;1-2-30-35(26,27)34-36(28,29)31-10-12-15(33-18(25)19-11-6-4-3-5-7-11)14(23)16(32-12)21-9-8-13(22)20-17(21)24;1-2-30-35(26,27)34-36(28,29)31-10-12-14(23)15(33-18(25)19-11-6-4-3-5-7-11)16(32-12)21-9-8-13(22)20-17(21)24/h5-7,9-12,16,18-20,26H,2-4,8,13-14H2,1H3,(H,29,30)(H,31,32)(H,23,25,28);3-9,12,14,16-19H,10-11H2,1-2H3,(H,25,26)(H,27,28)(H,21,23,24);2*3-9,12,14-16,23H,2,10H2,1H3,(H,19,25)(H,26,27)(H,28,29)(H,20,22,24)/t16-,18?,19+,20-;14-,16?,17?,18+,19-;12-,14+,15?,16-;12-,14?,15+,16-/m1111/s1
• InChIKey: JVKXRSYVBMPMDT-KPNUNPFJSA-N
• XLogP: 4.66
• TPSA: 847.63 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 47
• Rotatable Bonds: 44
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2243.49
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate?

The IUPAC name of [[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate (CID 159035708) is [[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate.

What is the SMILES notation for [[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate?

The canonical SMILES for [[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate is CC(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]2OC(Cc3ccccc3)OC12.CCCCCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)C1O.CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)C1OC(=O)Nc1ccccc1.CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(=O)Nc2ccccc2)C1O.

What is the InChIKey of [[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate?

The InChIKey is JVKXRSYVBMPMDT-KPNUNPFJSA-N. The full InChI is InChI=1S/C22H30N2O13P2.C20H26N2O12P2.2C18H23N3O13P2/c1-2-3-4-8-13-33-38(29,30)37-39(31,32)34-14-16-18(26)19(36-21(27)15-9-6-5-7-10-15)20(35-16)24-12-11-17(25)23-22(24)28;1-12(2)33-36(27,28)34-35(25,26)29-11-14-17-18(19(30-14)22-9-8-15(23)21-20(22)24)32-16(31-17)10-13-6-4-3-5-7-13;1-2-30-35(26,27)34-36(28,29)31-10-12-15(33-18(25)19-11-6-4-3-5-7-11)14(23)16(32-12)21-9-8-13(22)20-17(21)24;1-2-30-35(26,27)34-36(28,29)31-10-12-14(23)15(33-18(25)19-11-6-4-3-5-7-11)16(32-12)21-9-8-13(22)20-17(21)24/h5-7,9-12,16,18-20,26H,2-4,8,13-14H2,1H3,(H,29,30)(H,31,32)(H,23,25,28);3-9,12,14,16-19H,10-11H2,1-2H3,(H,25,26)(H,27,28)(H,21,23,24);2*3-9,12,14-16,23H,2,10H2,1H3,(H,19,25)(H,26,27)(H,28,29)(H,20,22,24)/t16-,18?,19+,20-;14-,16?,17?,18+,19-;12-,14+,15?,16-;12-,14?,15+,16-/m1111/s1.

What are the key properties of [[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate?

[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate has a molecular weight of 2243.49 g/mol, XLogP of 4.66, 44 rotatable bonds, 17 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] propan-2-yl hydrogen phosphate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[ethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate;[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[hexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate is sourced from PubChem (CID 159035708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).