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

C20H39N5O6 — CID 95370759

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

(2S,3R,4R,5R)-2-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(1S,6R)-6-amino-3-(aminomethyl)cyclohex-3-en-1-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 95370759) has the molecular formula C20H39N5O6 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(1S,6R)-6-amino-3-(aminomethyl)cyclohex-3-en-1-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R)-2-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(1S,6R)-6-amino-3-(aminomethyl)cyclohex-3-en-1-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• PubChem CID: 95370759
• Molecular Formula: C20H39N5O6
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.29
• IUPAC Name: (2S,3R,4R,5R)-2-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(1S,6R)-6-amino-3-(aminomethyl)cyclohex-3-en-1-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]3CC(CN)=CC[C@H]3N)[C@H](N)C[C@H]2N)OC[C@]1(C)O
• InChI: InChI=1S/C20H39N5O6/c1-20(28)8-29-19(15(27)18(20)25-2)31-17-12(24)6-11(23)16(14(17)26)30-13-5-9(7-21)3-4-10(13)22/h3,10-19,25-28H,4-8,21-24H2,1-2H3/t10-,11-,12-,13+,14-,15-,16+,17-,18-,19+,20+/m1/s1
• InChIKey: NNLRZQJSHYCSMC-VZRALJJMSA-N
• XLogP: -3.39
• TPSA: 204.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	-3.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,5R)-2-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(1S,6R)-6-amino-3-(aminomethyl)cyclohex-3-en-1-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 95370759) is (2S,3R,4R,5R)-2-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(1S,6R)-6-amino-3-(aminomethyl)cyclohex-3-en-1-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

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

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

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

The InChIKey is NNLRZQJSHYCSMC-VZRALJJMSA-N. The full InChI is InChI=1S/C20H39N5O6/c1-20(28)8-29-19(15(27)18(20)25-2)31-17-12(24)6-11(23)16(14(17)26)30-13-5-9(7-21)3-4-10(13)22/h3,10-19,25-28H,4-8,21-24H2,1-2H3/t10-,11-,12-,13+,14-,15-,16+,17-,18-,19+,20+/m1/s1.

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

(2S,3R,4R,5R)-2-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(1S,6R)-6-amino-3-(aminomethyl)cyclohex-3-en-1-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 445.56 g/mol, XLogP of -3.39, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R)-2-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(1S,6R)-6-amino-3-(aminomethyl)cyclohex-3-en-1-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 95370759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).