(2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid

C56H84N7O38PS — CID 146785044

About (2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid

(2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid (PubChem CID 146785044) has the molecular formula C56H84N7O38PS and a molecular weight of 1526.34 g/mol. Its IUPAC name is (2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid
• PubChem CID: 146785044
• Molecular Formula: C56H84N7O38PS
• Molecular Weight: 1526.34 g/mol
• Exact Mass: 1525.43
• IUPAC Name: (2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid
• SMILES: CO[C@@H]1C(OC=O)O[C@@H](O[C@@H]2C(CO)O[C@H](O[C@@H]3C(OC=O)O[C@@H](OCCNC(=O)CCCN4C(=O)CC(SCCCC(=O)NCC(=O)C[C@H]5C([C@H](O)[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]6O[C@@H](n7ccc(N)nc7=O)C(O)[C@H]6O)(C(=O)O)C[C@H]5O)C4=O)C(O)[C@H]3O)C(NC(C)=O)[C@H]2O)C(O)[C@H]1O
• InChI: InChI=1S/C56H84N7O38PS/c1-22(68)60-34-37(77)44(96-51-42(82)38(78)45(89-2)52(99-51)91-20-66)27(18-65)95-49(34)97-46-39(79)41(81)50(98-53(46)92-21-67)90-11-8-58-31(72)5-3-9-62-33(74)14-29(47(62)83)103-12-4-6-32(73)59-16-23(69)13-24-25(70)15-56(54(84)85,100-43(24)35(75)26(71)17-64)101-102(87,88)93-19-28-36(76)40(80)48(94-28)63-10-7-30(57)61-55(63)86/h7,10,20-21,24-29,34-46,48-53,64-65,70-71,75-82H,3-6,8-9,11-19H2,1-2H3,(H,58,72)(H,59,73)(H,60,68)(H,84,85)(H,87,88)(H2,57,61,86)/t24-,25-,26-,27?,28-,29?,34?,35-,36+,37-,38-,39-,40?,41?,42?,43?,44-,45+,46+,48-,49-,50-,51-,52?,53?,56-/m1/s1
• InChIKey: RUPHVEMFFUEONG-KQQIDSKCSA-N
• XLogP: -11.01
• TPSA: 674.15 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 40
• Rotatable Bonds: 38
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1526.34
LogP ≤ 5	-11.01
H-Bond Donors ≤ 5	18
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid?

The IUPAC name of (2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid (CID 146785044) is (2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid.

What is the SMILES notation for (2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid?

The canonical SMILES for (2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid is CO[C@@H]1C(OC=O)O[C@@H](O[C@@H]2C(CO)O[C@H](O[C@@H]3C(OC=O)O[C@@H](OCCNC(=O)CCCN4C(=O)CC(SCCCC(=O)NCC(=O)C[C@H]5C([C@H](O)[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]6O[C@@H](n7ccc(N)nc7=O)C(O)[C@H]6O)(C(=O)O)C[C@H]5O)C4=O)C(O)[C@H]3O)C(NC(C)=O)[C@H]2O)C(O)[C@H]1O.

What is the InChIKey of (2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid?

The InChIKey is RUPHVEMFFUEONG-KQQIDSKCSA-N. The full InChI is InChI=1S/C56H84N7O38PS/c1-22(68)60-34-37(77)44(96-51-42(82)38(78)45(89-2)52(99-51)91-20-66)27(18-65)95-49(34)97-46-39(79)41(81)50(98-53(46)92-21-67)90-11-8-58-31(72)5-3-9-62-33(74)14-29(47(62)83)103-12-4-6-32(73)59-16-23(69)13-24-25(70)15-56(54(84)85,100-43(24)35(75)26(71)17-64)101-102(87,88)93-19-28-36(76)40(80)48(94-28)63-10-7-30(57)61-55(63)86/h7,10,20-21,24-29,34-46,48-53,64-65,70-71,75-82H,3-6,8-9,11-19H2,1-2H3,(H,58,72)(H,59,73)(H,60,68)(H,84,85)(H,87,88)(H2,57,61,86)/t24-,25-,26-,27?,28-,29?,34?,35-,36+,37-,38-,39-,40?,41?,42?,43?,44-,45+,46+,48-,49-,50-,51-,52?,53?,56-/m1/s1.

What are the key properties of (2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid?

(2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid has a molecular weight of 1526.34 g/mol, XLogP of -11.01, 38 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-5-[3-[4-[1-[4-[2-[(2R,4R,5S)-5-[(2R,4R,5S)-3-acetamido-5-[(2R,4R,5S)-6-formyloxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyloxy-3,4-dihydroxyoxan-2-yl]oxyethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbutanoylamino]-2-oxopropyl]-2-[[(2R,3R,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-carboxylic acid is sourced from PubChem (CID 146785044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).