(2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal

C27H33N9O6 — CID 89334565

About (2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal

(2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal (PubChem CID 89334565) has the molecular formula C27H33N9O6 and a molecular weight of 579.62 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal.

Molecular Properties

• Compound Name: (2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal
• PubChem CID: 89334565
• Molecular Formula: C27H33N9O6
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.26
• IUPAC Name: (2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal
• SMILES: N[C@H](C=O)[C@@H](O)c1ccnc(CN2CCN(Cc3cc([N+](=O)[O-])ccn3)CCN(Cc3cc([N+](=O)[O-])ccn3)CC2)c1
• InChI: InChI=1S/C27H33N9O6/c28-26(19-37)27(38)20-1-4-29-21(13-20)16-32-7-9-33(17-22-14-24(35(39)40)2-5-30-22)11-12-34(10-8-32)18-23-15-25(36(41)42)3-6-31-23/h1-6,13-15,19,26-27,38H,7-12,16-18,28H2/t26-,27+/m1/s1
• InChIKey: DAXMCZIGPWBGHZ-SXOMAYOGSA-N
• XLogP: 1.07
• TPSA: 197.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal?

The IUPAC name of (2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal (CID 89334565) is (2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal.

What is the SMILES notation for (2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal?

The canonical SMILES for (2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal is N[C@H](C=O)[C@@H](O)c1ccnc(CN2CCN(Cc3cc([N+](=O)[O-])ccn3)CCN(Cc3cc([N+](=O)[O-])ccn3)CC2)c1.

What is the InChIKey of (2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal?

The InChIKey is DAXMCZIGPWBGHZ-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H33N9O6/c28-26(19-37)27(38)20-1-4-29-21(13-20)16-32-7-9-33(17-22-14-24(35(39)40)2-5-30-22)11-12-34(10-8-32)18-23-15-25(36(41)42)3-6-31-23/h1-6,13-15,19,26-27,38H,7-12,16-18,28H2/t26-,27+/m1/s1.

What are the key properties of (2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal?

(2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal has a molecular weight of 579.62 g/mol, XLogP of 1.07, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-amino-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanal is sourced from PubChem (CID 89334565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).