S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C26H36N5O9PS — CID 59844490

About S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 59844490) has the molecular formula C26H36N5O9PS and a molecular weight of 625.64 g/mol. Its IUPAC name is S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 59844490
• Molecular Formula: C26H36N5O9PS
• Molecular Weight: 625.64 g/mol
• Exact Mass: 625.20
• IUPAC Name: S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c(=O)[nH]c(N)cc32)C(C)(O)C1O
• InChI: InChI=1S/C26H36N5O9PS/c1-25(2,14-32)24(35)42-10-9-38-41(37,29-12-16-7-5-4-6-8-16)39-13-18-21(33)26(3,36)23(40-18)31-15-28-20-17(31)11-19(27)30-22(20)34/h4-8,11,15,18,21,23,32-33,36H,9-10,12-14H2,1-3H3,(H,29,37)(H3,27,30,34)
• InChIKey: KOEDHVOVDOGYGO-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 211.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.64
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 59844490) is S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c(=O)[nH]c(N)cc32)C(C)(O)C1O.

What is the InChIKey of S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is KOEDHVOVDOGYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N5O9PS/c1-25(2,14-32)24(35)42-10-9-38-41(37,29-12-16-7-5-4-6-8-16)39-13-18-21(33)26(3,36)23(40-18)31-15-28-20-17(31)11-19(27)30-22(20)34/h4-8,11,15,18,21,23,32-33,36H,9-10,12-14H2,1-3H3,(H,29,37)(H3,27,30,34).

What are the key properties of S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 625.64 g/mol, XLogP of 1.53, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 59844490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).