[(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate

C24H40N4O20 — CID 59117997

About [(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate

[(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate (PubChem CID 59117997) has the molecular formula C24H40N4O20 and a molecular weight of 704.59 g/mol. Its IUPAC name is [(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate.

Molecular Properties

• Compound Name: [(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate
• PubChem CID: 59117997
• Molecular Formula: C24H40N4O20
• Molecular Weight: 704.59 g/mol
• Exact Mass: 704.22
• IUPAC Name: [(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate
• SMILES: CC1OC(OC2[C@H](O[C@H]3C(CO)OC(O[N+](=O)[O-])C(N=[N+]=[N-])[C@H]3O[C@H]3OC(C)[C@@H](O)[C@@H](O)C3O)OC(CO)[C@H](O)[C@@H]2O)[C@@H](O)C(O)[C@H]1O
• InChI: InChI=1S/C24H40N4O20/c1-5-10(31)13(34)16(37)22(41-5)46-19-9(26-27-25)21(48-28(39)40)44-8(4-30)18(19)45-24-20(15(36)12(33)7(3-29)43-24)47-23-17(38)14(35)11(32)6(2)42-23/h5-24,29-38H,3-4H2,1-2H3/t5?,6?,7?,8?,9?,10-,11+,12+,13-,14?,15+,16?,17+,18+,19-,20?,21?,22-,23?,24+/m1/s1
• InChIKey: KLJVXPLASAMDPE-GWZIBKHUSA-N
• XLogP: -6.16
• TPSA: 368.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.59
LogP ≤ 5	-6.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate?

The IUPAC name of [(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate (CID 59117997) is [(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate.

What is the SMILES notation for [(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate?

The canonical SMILES for [(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate is CC1OC(OC2[C@H](O[C@H]3C(CO)OC(O[N+](=O)[O-])C(N=[N+]=[N-])[C@H]3O[C@H]3OC(C)[C@@H](O)[C@@H](O)C3O)OC(CO)[C@H](O)[C@@H]2O)[C@@H](O)C(O)[C@H]1O.

What is the InChIKey of [(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate?

The InChIKey is KLJVXPLASAMDPE-GWZIBKHUSA-N. The full InChI is InChI=1S/C24H40N4O20/c1-5-10(31)13(34)16(37)22(41-5)46-19-9(26-27-25)21(48-28(39)40)44-8(4-30)18(19)45-24-20(15(36)12(33)7(3-29)43-24)47-23-17(38)14(35)11(32)6(2)42-23/h5-24,29-38H,3-4H2,1-2H3/t5?,6?,7?,8?,9?,10-,11+,12+,13-,14?,15+,16?,17+,18+,19-,20?,21?,22-,23?,24+/m1/s1.

What are the key properties of [(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate?

[(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate has a molecular weight of 704.59 g/mol, XLogP of -6.16, 11 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-3-azido-5-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2R,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] nitrate is sourced from PubChem (CID 59117997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).