(2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid

C60H87N6O39P — CID 159132764

About (2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid

(2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid (PubChem CID 159132764) has the molecular formula C60H87N6O39P and a molecular weight of 1547.33 g/mol. Its IUPAC name is (2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid
• PubChem CID: 159132764
• Molecular Formula: C60H87N6O39P
• Molecular Weight: 1547.33 g/mol
• Exact Mass: 1546.47
• IUPAC Name: (2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid
• SMILES: CC(=O)C[C@H]1C([C@H](O)[C@H](O)CCCc2ccc(C(=O)NCCO[C@@H]3OC(OC=O)[C@@H](O[C@H]4OC(CO)[C@@H](O[C@@H]5OC(OC=O)[C@@H](O[C@H]6OC(CO)[C@@H](O)[C@H](O)C6NC(C)=O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C(O)C3O)cc2)O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)[C@H]2O)(C(=O)O)C[C@H]1O
• InChI: InChI=1S/C60H87N6O39P/c1-22(71)15-27-29(75)16-60(58(87)88,105-106(90,91)95-19-32-38(78)43(83)51(96-32)66-13-11-33(61)65-59(66)89)104-46(27)36(76)28(74)6-4-5-25-7-9-26(10-8-25)50(86)62-12-14-92-54-44(84)41(81)48(56(102-54)93-20-69)101-53-35(64-24(3)73)40(80)47(31(18-68)98-53)99-55-45(85)42(82)49(57(103-55)94-21-70)100-52-34(63-23(2)72)39(79)37(77)30(17-67)97-52/h7-11,13,20-21,27-32,34-49,51-57,67-68,74-85H,4-6,12,14-19H2,1-3H3,(H,62,86)(H,63,72)(H,64,73)(H,87,88)(H,90,91)(H2,61,65,89)/t27-,28-,29-,30?,31?,32-,34?,35?,36-,37-,38+,39-,40-,41?,42-,43?,44?,45?,46?,47-,48+,49+,51-,52-,53-,54-,55-,56?,57?,60-/m1/s1
• InChIKey: KHCLEGQVTCPDPF-ZCKUMLRASA-N
• XLogP: -10.57
• TPSA: 686.46 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 40
• Rotatable Bonds: 34
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.33
LogP ≤ 5	-10.57
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid (CID 159132764) is (2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid is CC(=O)C[C@H]1C([C@H](O)[C@H](O)CCCc2ccc(C(=O)NCCO[C@@H]3OC(OC=O)[C@@H](O[C@H]4OC(CO)[C@@H](O[C@@H]5OC(OC=O)[C@@H](O[C@H]6OC(CO)[C@@H](O)[C@H](O)C6NC(C)=O)[C@H](O)C5O)[C@H](O)C4NC(C)=O)C(O)C3O)cc2)O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(O)[C@H]2O)(C(=O)O)C[C@H]1O.

What is the InChIKey of (2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid?

The InChIKey is KHCLEGQVTCPDPF-ZCKUMLRASA-N. The full InChI is InChI=1S/C60H87N6O39P/c1-22(71)15-27-29(75)16-60(58(87)88,105-106(90,91)95-19-32-38(78)43(83)51(96-32)66-13-11-33(61)65-59(66)89)104-46(27)36(76)28(74)6-4-5-25-7-9-26(10-8-25)50(86)62-12-14-92-54-44(84)41(81)48(56(102-54)93-20-69)101-53-35(64-24(3)73)40(80)47(31(18-68)98-53)99-55-45(85)42(82)49(57(103-55)94-21-70)100-52-34(63-23(2)72)39(79)37(77)30(17-67)97-52/h7-11,13,20-21,27-32,34-49,51-57,67-68,74-85H,4-6,12,14-19H2,1-3H3,(H,62,86)(H,63,72)(H,64,73)(H,87,88)(H,90,91)(H2,61,65,89)/t27-,28-,29-,30?,31?,32-,34?,35?,36-,37-,38+,39-,40-,41?,42-,43?,44?,45?,46?,47-,48+,49+,51-,52-,53-,54-,55-,56?,57?,60-/m1/s1.

What are the key properties of (2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid?

(2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid has a molecular weight of 1547.33 g/mol, XLogP of -10.57, 34 rotatable bonds, 20 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-6-[(1R,2R)-5-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylcarbamoyl]phenyl]-1,2-dihydroxypentyl]-2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(2-oxopropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 159132764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).