[4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate

C24H27N5O9S — CID 162346477

About [4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate

[4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate (PubChem CID 162346477) has the molecular formula C24H27N5O9S and a molecular weight of 561.57 g/mol. Its IUPAC name is [4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate
• PubChem CID: 162346477
• Molecular Formula: C24H27N5O9S
• Molecular Weight: 561.57 g/mol
• Exact Mass: 561.15
• IUPAC Name: [4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate
• SMILES: NC[C@H](c1ccc(COC(=O)C2CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])C2)cc1)[C@H](O)Nc1cc2ccncc2s1
• InChI: InChI=1S/C24H27N5O9S/c25-10-19(22(30)27-21-7-17-5-6-26-11-20(17)39-21)16-3-1-15(2-4-16)12-36-23(31)18-8-24(9-18,13-37-28(32)33)14-38-29(34)35/h1-7,11,18-19,22,27,30H,8-10,12-14,25H2/t19-,22+/m1/s1
• InChIKey: TZNILILIOXACGK-KNQAVFIVSA-N
• XLogP: 2.63
• TPSA: 202.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.57
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 [4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate?

The IUPAC name of [4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate (CID 162346477) is [4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate.

What is the SMILES notation for [4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate?

The canonical SMILES for [4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate is NC[C@H](c1ccc(COC(=O)C2CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])C2)cc1)[C@H](O)Nc1cc2ccncc2s1.

What is the InChIKey of [4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate?

The InChIKey is TZNILILIOXACGK-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H27N5O9S/c25-10-19(22(30)27-21-7-17-5-6-26-11-20(17)39-21)16-3-1-15(2-4-16)12-36-23(31)18-8-24(9-18,13-37-28(32)33)14-38-29(34)35/h1-7,11,18-19,22,27,30H,8-10,12-14,25H2/t19-,22+/m1/s1.

What are the key properties of [4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate?

[4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate has a molecular weight of 561.57 g/mol, XLogP of 2.63, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,2S)-3-amino-1-hydroxy-1-(thieno[2,3-c]pyridin-2-ylamino)propan-2-yl]phenyl]methyl 3,3-bis(nitrooxymethyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 162346477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).