(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

C18H36N4O12 — CID 42630793

About (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 42630793) has the molecular formula C18H36N4O12 and a molecular weight of 500.50 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 42630793
• Molecular Formula: C18H36N4O12
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.23
• IUPAC Name: (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: N[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)[C@@H](O)[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C18H36N4O12/c19-5-9(25)3(1-23)32-18(13(5)29)34-16-7(21)11(27)6(20)15(14(16)30)33-17-8(22)12(28)10(26)4(2-24)31-17/h3-18,23-30H,1-2,19-22H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12-,13-,14+,15-,16+,17-,18-/m1/s1
• InChIKey: BVPCTRKJESHLPN-UPOGGLHXSA-N
• XLogP: -8.32
• TPSA: 302.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	-8.32
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

The IUPAC name of (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (CID 42630793) is (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

The canonical SMILES for (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is N[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)[C@@H](O)[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)O[C@H](CO)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

The InChIKey is BVPCTRKJESHLPN-UPOGGLHXSA-N. The full InChI is InChI=1S/C18H36N4O12/c19-5-9(25)3(1-23)32-18(13(5)29)34-16-7(21)11(27)6(20)15(14(16)30)33-17-8(22)12(28)10(26)4(2-24)31-17/h3-18,23-30H,1-2,19-22H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12-,13-,14+,15-,16+,17-,18-/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 500.50 g/mol, XLogP of -8.32, 6 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3S,4S,5R,6S)-2,4-diamino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 42630793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).