(2S,3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

C19H39N5O7 — CID 12799065

About (2S,3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

(2S,3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 12799065) has the molecular formula C19H39N5O7 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• PubChem CID: 12799065
• Molecular Formula: C19H39N5O7
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.28
• IUPAC Name: (2S,3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• SMILES: CN[C@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CN)CC[C@@H]3N)[C@H](N)C[C@@H]2N)OC[C@@]1(C)O
• InChI: InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m1/s1
• InChIKey: VEGXETMJINRLTH-ZBFJHQHUSA-N
• XLogP: -3.98
• TPSA: 213.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 12799065) is (2S,3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

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

The canonical SMILES for (2S,3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is CN[C@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CN)CC[C@@H]3N)[C@H](N)C[C@@H]2N)OC[C@@]1(C)O.

What is the InChIKey of (2S,3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?

The InChIKey is VEGXETMJINRLTH-ZBFJHQHUSA-N. The full InChI is InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m1/s1.

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

(2S,3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 449.55 g/mol, XLogP of -3.98, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3S,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 12799065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).