(2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde

C19H34N4O8 — CID 45379662

About (2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde

(2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde (PubChem CID 45379662) has the molecular formula C19H34N4O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is (2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde.

Molecular Properties

• Compound Name: (2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde
• PubChem CID: 45379662
• Molecular Formula: C19H34N4O8
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.24
• IUPAC Name: (2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](OC2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(C=O)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C19H34N4O8/c1-19(27)7-28-18(13(26)16(19)23-2)31-15-11(22)5-10(21)14(12(15)25)30-17-9(20)4-3-8(6-24)29-17/h3,6,9-18,23,25-27H,4-5,7,20-22H2,1-2H3/t9-,10+,11-,12+,13-,14-,15?,16-,17-,18-,19+/m1/s1
• InChIKey: HZDLNTOVHTYWRZ-RWJGNFNKSA-N
• XLogP: -3.61
• TPSA: 204.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	-3.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde?

The IUPAC name of (2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde (CID 45379662) is (2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde.

What is the SMILES notation for (2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde?

The canonical SMILES for (2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde is CN[C@@H]1[C@@H](O)[C@@H](OC2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(C=O)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.

What is the InChIKey of (2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde?

The InChIKey is HZDLNTOVHTYWRZ-RWJGNFNKSA-N. The full InChI is InChI=1S/C19H34N4O8/c1-19(27)7-28-18(13(26)16(19)23-2)31-15-11(22)5-10(21)14(12(15)25)30-17-9(20)4-3-8(6-24)29-17/h3,6,9-18,23,25-27H,4-5,7,20-22H2,1-2H3/t9-,10+,11-,12+,13-,14-,15?,16-,17-,18-,19+/m1/s1.

What are the key properties of (2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde?

(2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde has a molecular weight of 446.50 g/mol, XLogP of -3.61, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-amino-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-carbaldehyde is sourced from PubChem (CID 45379662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).