5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

C30H51IN2O25 — CID 122632911

About 5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid (PubChem CID 122632911) has the molecular formula C30H51IN2O25 and a molecular weight of 966.63 g/mol. Its IUPAC name is 5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 122632911
• Molecular Formula: C30H51IN2O25
• Molecular Weight: 966.63 g/mol
• Exact Mass: 966.18
• IUPAC Name: 5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
• SMILES: NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(OI)C(O)C3O)C2O)(C(=O)O)OC1[C@H](O)C(CO)OC1(C(=O)O)CC(O)C(N)C([C@H](O)[C@H](O)CO)O1
• InChI: InChI=1S/C30H51IN2O25/c31-58-26-19(45)18(44)21(12(6-37)52-26)53-25-20(46)24(16(42)10(4-35)51-25)57-30(28(49)50)2-8(39)14(33)23(56-30)17(43)11(5-36)54-29(27(47)48)1-7(38)13(32)22(55-29)15(41)9(40)3-34/h7-26,34-46H,1-6,32-33H2,(H,47,48)(H,49,50)/t7?,8?,9-,10?,11?,12?,13?,14?,15-,16?,17-,18?,19?,20?,21?,22?,23?,24?,25?,26?,29?,30?/m1/s1
• InChIKey: WXYBHZRFMGNFCG-HASYLTFMSA-N
• XLogP: -10.03
• TPSA: 463.47 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.63
LogP ≤ 5	-10.03
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid (CID 122632911) is 5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid is NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(OI)C(O)C3O)C2O)(C(=O)O)OC1[C@H](O)C(CO)OC1(C(=O)O)CC(O)C(N)C([C@H](O)[C@H](O)CO)O1.

What is the InChIKey of 5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is WXYBHZRFMGNFCG-HASYLTFMSA-N. The full InChI is InChI=1S/C30H51IN2O25/c31-58-26-19(45)18(44)21(12(6-37)52-26)53-25-20(46)24(16(42)10(4-35)51-25)57-30(28(49)50)2-8(39)14(33)23(56-30)17(43)11(5-36)54-29(27(47)48)1-7(38)13(32)22(55-29)15(41)9(40)3-34/h7-26,34-46H,1-6,32-33H2,(H,47,48)(H,49,50)/t7?,8?,9-,10?,11?,12?,13?,14?,15-,16?,17-,18?,19?,20?,21?,22?,23?,24?,25?,26?,29?,30?/m1/s1.

What are the key properties of 5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid?

5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 966.63 g/mol, XLogP of -10.03, 17 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-iodooxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 122632911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).