methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C38H62N5O26PS2 — CID 10985988

About methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 10985988) has the molecular formula C38H62N5O26PS2 and a molecular weight of 1100.03 g/mol. Its IUPAC name is methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• PubChem CID: 10985988
• Molecular Formula: C38H62N5O26PS2
• Molecular Weight: 1100.03 g/mol
• Exact Mass: 1099.29
• IUPAC Name: methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](O)[C@H]1SCCSC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C38H62N5O26PS2/c1-13(46)40-20-26(53)32(72-8-7-71-12-18-24(51)27(54)29(56)35(66-18)67-30-16(10-45)65-34(61-3)21(25(30)52)41-14(2)47)38(36(57)62-4,68-31(20)22(49)15(48)9-44)69-70(59,60)63-11-17-23(50)28(55)33(64-17)43-6-5-19(39)42-37(43)58/h5-6,15-18,20-35,44-45,48-56H,7-12H2,1-4H3,(H,40,46)(H,41,47)(H,59,60)(H2,39,42,58)/t15-,16-,17-,18-,20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30+,31-,32-,33-,34-,35+,38-/m1/s1
• InChIKey: GCEHCSIXHVATJA-FMEMZNMASA-N
• XLogP: -8.32
• TPSA: 479.08 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.03
LogP ≤ 5	-8.32
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 10985988) is methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](O)[C@H]1SCCSC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The InChIKey is GCEHCSIXHVATJA-FMEMZNMASA-N. The full InChI is InChI=1S/C38H62N5O26PS2/c1-13(46)40-20-26(53)32(72-8-7-71-12-18-24(51)27(54)29(56)35(66-18)67-30-16(10-45)65-34(61-3)21(25(30)52)41-14(2)47)38(36(57)62-4,68-31(20)22(49)15(48)9-44)69-70(59,60)63-11-17-23(50)28(55)33(64-17)43-6-5-19(39)42-37(43)58/h5-6,15-18,20-35,44-45,48-56H,7-12H2,1-4H3,(H,40,46)(H,41,47)(H,59,60)(H2,39,42,58)/t15-,16-,17-,18-,20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30+,31-,32-,33-,34-,35+,38-/m1/s1.

What are the key properties of methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 1100.03 g/mol, XLogP of -8.32, 22 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4R,5R,6R)-5-acetamido-3-[2-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]ethylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10985988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).