[5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

C14H22N4O9P2 — CID 167311793

About [5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

[5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 167311793) has the molecular formula C14H22N4O9P2 and a molecular weight of 452.30 g/mol. Its IUPAC name is [5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
• PubChem CID: 167311793
• Molecular Formula: C14H22N4O9P2
• Molecular Weight: 452.30 g/mol
• Exact Mass: 452.09
• IUPAC Name: [5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
• SMILES: Cc1ncc(COP(=O)(O)O)c(CN[C@H](COP(=O)(O)O)Cc2cnc[nH]2)c1O
• InChI: InChI=1S/C14H22N4O9P2/c1-9-14(19)13(10(3-16-9)6-26-28(20,21)22)5-17-12(7-27-29(23,24)25)2-11-4-15-8-18-11/h3-4,8,12,17,19H,2,5-7H2,1H3,(H,15,18)(H2,20,21,22)(H2,23,24,25)/t12-/m0/s1
• InChIKey: WJUXYPJSYWWQCX-LBPRGKRZSA-N
• XLogP: 0.24
• TPSA: 207.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.30
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?

The IUPAC name of [5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (CID 167311793) is [5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.

What is the SMILES notation for [5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?

The canonical SMILES for [5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is Cc1ncc(COP(=O)(O)O)c(CN[C@H](COP(=O)(O)O)Cc2cnc[nH]2)c1O.

What is the InChIKey of [5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?

The InChIKey is WJUXYPJSYWWQCX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4O9P2/c1-9-14(19)13(10(3-16-9)6-26-28(20,21)22)5-17-12(7-27-29(23,24)25)2-11-4-15-8-18-11/h3-4,8,12,17,19H,2,5-7H2,1H3,(H,15,18)(H2,20,21,22)(H2,23,24,25)/t12-/m0/s1.

What are the key properties of [5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?

[5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 452.30 g/mol, XLogP of 0.24, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-4-[[[(2S)-1-(1H-imidazol-5-yl)-3-phosphonooxypropan-2-yl]amino]methyl]-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 167311793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).