S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane

C26H49N4O9PS — CID 159645798

About S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane

S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane (PubChem CID 159645798) has the molecular formula C26H49N4O9PS and a molecular weight of 624.74 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane.

Molecular Properties

• Compound Name: S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane
• PubChem CID: 159645798
• Molecular Formula: C26H49N4O9PS
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.30
• IUPAC Name: S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane
• SMILES: C.CCCCN(CCCC)P(=O)(OCCSC(=O)C(C)(C)CO)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C25H45N4O9PS.CH4/c1-6-8-11-28(12-9-7-2)39(35,36-14-15-40-22(32)24(3,4)17-30)37-16-18-20(31)25(5,34)21(38-18)29-13-10-19(26)27-23(29)33;/h10,13,18,20-21,30-31,34H,6-9,11-12,14-17H2,1-5H3,(H2,26,27,33);1H4/t18-,20-,21-,25-,39?;/m1./s1
• InChIKey: MQYBIIJEJOWZPR-LOLBKTCJSA-N
• XLogP: 2.79
• TPSA: 186.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
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-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane?

The IUPAC name of S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane (CID 159645798) is S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane.

What is the SMILES notation for S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane?

The canonical SMILES for S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane is C.CCCCN(CCCC)P(=O)(OCCSC(=O)C(C)(C)CO)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O.

What is the InChIKey of S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane?

The InChIKey is MQYBIIJEJOWZPR-LOLBKTCJSA-N. The full InChI is InChI=1S/C25H45N4O9PS.CH4/c1-6-8-11-28(12-9-7-2)39(35,36-14-15-40-22(32)24(3,4)17-30)37-16-18-20(31)25(5,34)21(38-18)29-13-10-19(26)27-23(29)33;/h10,13,18,20-21,30-31,34H,6-9,11-12,14-17H2,1-5H3,(H2,26,27,33);1H4/t18-,20-,21-,25-,39?;/m1./s1.

What are the key properties of S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane?

S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane has a molecular weight of 624.74 g/mol, XLogP of 2.79, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;methane is sourced from PubChem (CID 159645798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).