S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate

C17H29N4O7PS — CID 90397417

About S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate

S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate (PubChem CID 90397417) has the molecular formula C17H29N4O7PS and a molecular weight of 464.48 g/mol. Its IUPAC name is S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate
• PubChem CID: 90397417
• Molecular Formula: C17H29N4O7PS
• Molecular Weight: 464.48 g/mol
• Exact Mass: 464.15
• IUPAC Name: S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate
• SMILES: C=C1N=C(N)C=CN1[C@@H]1O[C@H](COP(=O)(OCCSC(C)=O)N(C)C)[C@H](O)C1(C)O
• InChI: InChI=1S/C17H29N4O7PS/c1-11-19-14(18)6-7-21(11)16-17(3,24)15(23)13(28-16)10-27-29(25,20(4)5)26-8-9-30-12(2)22/h6-7,13,15-16,23-24H,1,8-10H2,2-5H3,(H2,18,19)/t13-,15+,16-,17?,29?/m1/s1
• InChIKey: OTKVCVGZIHJCIB-UCXVPIJSSA-N
• XLogP: 0.46
• TPSA: 147.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.48
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate?

The IUPAC name of S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate (CID 90397417) is S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate.

What is the SMILES notation for S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate?

The canonical SMILES for S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate is C=C1N=C(N)C=CN1[C@@H]1O[C@H](COP(=O)(OCCSC(C)=O)N(C)C)[C@H](O)C1(C)O.

What is the InChIKey of S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate?

The InChIKey is OTKVCVGZIHJCIB-UCXVPIJSSA-N. The full InChI is InChI=1S/C17H29N4O7PS/c1-11-19-14(18)6-7-21(11)16-17(3,24)15(23)13(28-16)10-27-29(25,20(4)5)26-8-9-30-12(2)22/h6-7,13,15-16,23-24H,1,8-10H2,2-5H3,(H2,18,19)/t13-,15+,16-,17?,29?/m1/s1.

What are the key properties of S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate?

S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate has a molecular weight of 464.48 g/mol, XLogP of 0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(dimethylamino)phosphoryl]oxyethyl] ethanethioate is sourced from PubChem (CID 90397417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).