S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate

C20H31N6O9PS — CID 136628011

About S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate

S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate (PubChem CID 136628011) has the molecular formula C20H31N6O9PS and a molecular weight of 562.54 g/mol. Its IUPAC name is S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate.

Molecular Properties

• Compound Name: S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate
• PubChem CID: 136628011
• Molecular Formula: C20H31N6O9PS
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.16
• IUPAC Name: S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate
• SMILES: C=C(C)OC(C)(C)C(=O)SCCOP(N)(=O)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)C1O
• InChI: InChI=1S/C20H31N6O9PS/c1-10(2)35-19(3,4)17(29)37-7-6-32-36(22,31)33-8-11-13(27)20(5,30)16(34-11)26-9-23-12-14(26)24-18(21)25-15(12)28/h9,11,13,16,27,30H,1,6-8H2,2-5H3,(H2,22,31)(H3,21,24,25,28)
• InChIKey: KITJTCYZCKUCGG-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 227.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate?

The IUPAC name of S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate (CID 136628011) is S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate.

What is the SMILES notation for S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate?

The canonical SMILES for S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate is C=C(C)OC(C)(C)C(=O)SCCOP(N)(=O)OCC1OC(n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)C1O.

What is the InChIKey of S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate?

The InChIKey is KITJTCYZCKUCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N6O9PS/c1-10(2)35-19(3,4)17(29)37-7-6-32-36(22,31)33-8-11-13(27)20(5,30)16(34-11)26-9-23-12-14(26)24-18(21)25-15(12)28/h9,11,13,16,27,30H,1,6-8H2,2-5H3,(H2,22,31)(H3,21,24,25,28).

What are the key properties of S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate?

S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate has a molecular weight of 562.54 g/mol, XLogP of 0.40, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[amino-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2-methyl-2-prop-1-en-2-yloxypropanethioate is sourced from PubChem (CID 136628011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).