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

C27H33N9O7 — CID 58969491

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

(2S,3S)-2-azaniumyl-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanoate (PubChem CID 58969491) has the molecular formula C27H33N9O7 and a molecular weight of 595.62 g/mol. Its IUPAC name is (2S,3S)-2-azaniumyl-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: (2S,3S)-2-azaniumyl-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanoate
• PubChem CID: 58969491
• Molecular Formula: C27H33N9O7
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.25
• IUPAC Name: (2S,3S)-2-azaniumyl-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanoate
• SMILES: [NH3+][C@H](C(=O)[O-])[C@@H](O)c1ccnc(CN2CCN(Cc3cc([N+](=O)[O-])ccn3)CCN(Cc3cc([N+](=O)[O-])ccn3)CC2)c1
• InChI: InChI=1S/C27H33N9O7/c28-25(27(38)39)26(37)19-1-4-29-20(13-19)16-32-7-9-33(17-21-14-23(35(40)41)2-5-30-21)11-12-34(10-8-32)18-22-15-24(36(42)43)3-6-31-22/h1-6,13-15,25-26,37H,7-12,16-18,28H2,(H,38,39)/t25-,26-/m0/s1
• InChIKey: RCOGJWDZUIXXCL-UIOOFZCWSA-N
• XLogP: -1.10
• TPSA: 222.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-azaniumyl-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanoate?

The IUPAC name of (2S,3S)-2-azaniumyl-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanoate (CID 58969491) is (2S,3S)-2-azaniumyl-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanoate.

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

The canonical SMILES for (2S,3S)-2-azaniumyl-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanoate is [NH3+][C@H](C(=O)[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-azaniumyl-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanoate?

The InChIKey is RCOGJWDZUIXXCL-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H33N9O7/c28-25(27(38)39)26(37)19-1-4-29-20(13-19)16-32-7-9-33(17-21-14-23(35(40)41)2-5-30-21)11-12-34(10-8-32)18-22-15-24(36(42)43)3-6-31-22/h1-6,13-15,25-26,37H,7-12,16-18,28H2,(H,38,39)/t25-,26-/m0/s1.

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

(2S,3S)-2-azaniumyl-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanoate has a molecular weight of 595.62 g/mol, XLogP of -1.10, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-azaniumyl-3-[2-[[4,7-bis[(4-nitro-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-pyridinyl]-3-hydroxypropanoate is sourced from PubChem (CID 58969491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).