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

C20H41N5O7 — CID 139025017

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

(2R,3R,4R,5R)-2-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 139025017) has the molecular formula C20H41N5O7 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• PubChem CID: 139025017
• Molecular Formula: C20H41N5O7
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.30
• IUPAC Name: (2R,3R,4R,5R)-2-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)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](C(C)N)CC[C@H]3N)[C@H](N)C[C@H]2N)OC[C@]1(C)O
• InChI: InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/t8?,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20+/m1/s1
• InChIKey: XUFIWSHGXVLULG-XNJZXFLPSA-N
• XLogP: -3.59
• TPSA: 213.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4R,5R)-2-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 139025017) is (2R,3R,4R,5R)-2-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

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

The canonical SMILES for (2R,3R,4R,5R)-2-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)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](C(C)N)CC[C@H]3N)[C@H](N)C[C@H]2N)OC[C@]1(C)O.

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

The InChIKey is XUFIWSHGXVLULG-XNJZXFLPSA-N. The full InChI is InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/t8?,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20+/m1/s1.

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

(2R,3R,4R,5R)-2-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 463.58 g/mol, XLogP of -3.59, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-2-[(1R,2R,3R,4R,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 139025017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).