(2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C43H68N4O27 — CID 91169150

About (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 91169150) has the molecular formula C43H68N4O27 and a molecular weight of 1073.02 g/mol. Its IUPAC name is (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 91169150
• Molecular Formula: C43H68N4O27
• Molecular Weight: 1073.02 g/mol
• Exact Mass: 1072.41
• IUPAC Name: (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@@H](OC2OC[C@@H](O)C(O)C2O)C(OC2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1NC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C43H68N4O27/c1-17(51)44-26-19(52)12-43(41(63)64,73-34(26)29(58)20(53)13-48)74-36-30(59)22(14-49)69-40(32(36)61)72-35-27(47-37(62)18-11-24(55)46-42(65)45-18)38(67-10-8-6-4-3-5-7-9-25(56)66-2)70-23(15-50)33(35)71-39-31(60)28(57)21(54)16-68-39/h11,19-23,26-36,38-40,48-50,52-54,57-61H,3-10,12-16H2,1-2H3,(H,44,51)(H,47,62)(H,63,64)(H2,45,46,55,65)/t19?,20?,21-,22?,23?,26-,27?,28?,29?,30+,31?,32?,33-,34?,35?,36?,38-,39?,40?,43+/m1/s1
• InChIKey: LIBPLBIHWFTCQN-TYQWGXLTSA-N
• XLogP: -8.02
• TPSA: 483.89 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.02
LogP ≤ 5	-8.02
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 91169150) is (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@@H](OC2OC[C@@H](O)C(O)C2O)C(OC2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1NC(=O)c1cc(=O)[nH]c(=O)[nH]1.

What is the InChIKey of (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is LIBPLBIHWFTCQN-TYQWGXLTSA-N. The full InChI is InChI=1S/C43H68N4O27/c1-17(51)44-26-19(52)12-43(41(63)64,73-34(26)29(58)20(53)13-48)74-36-30(59)22(14-49)69-40(32(36)61)72-35-27(47-37(62)18-11-24(55)46-42(65)45-18)38(67-10-8-6-4-3-5-7-9-25(56)66-2)70-23(15-50)33(35)71-39-31(60)28(57)21(54)16-68-39/h11,19-23,26-36,38-40,48-50,52-54,57-61H,3-10,12-16H2,1-2H3,(H,44,51)(H,47,62)(H,63,64)(H2,45,46,55,65)/t19?,20?,21-,22?,23?,26-,27?,28?,29?,30+,31?,32?,33-,34?,35?,36?,38-,39?,40?,43+/m1/s1.

What are the key properties of (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

(2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 1073.02 g/mol, XLogP of -8.02, 25 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-acetamido-2-[(5S)-2-[(3S,6R)-5-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 91169150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).