O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate

C26H42N3O10PS2 — CID 173003296

About O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate

O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate (PubChem CID 173003296) has the molecular formula C26H42N3O10PS2 and a molecular weight of 651.74 g/mol. Its IUPAC name is O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate
• PubChem CID: 173003296
• Molecular Formula: C26H42N3O10PS2
• Molecular Weight: 651.74 g/mol
• Exact Mass: 651.20
• IUPAC Name: O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate
• SMILES: CCP(=O)(OCC1OC(c2coc3c(N)ncnc23)C(C)(O)C1O)C(COC(=S)C(C)(C)C)OC(=S(O)O)C(C)(C)C
• InChI: InChI=1S/C26H42N3O10PS2/c1-9-40(32,16(12-36-22(41)24(2,3)4)39-23(42(33)34)25(5,6)7)37-11-15-19(30)26(8,31)20(38-15)14-10-35-18-17(14)28-13-29-21(18)27/h10,13,15-16,19-20,30-31,33-34H,9,11-12H2,1-8H3,(H2,27,28,29)
• InChIKey: QUCFTACPGVZZAS-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 199.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.74
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate?

The IUPAC name of O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate (CID 173003296) is O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate is CCP(=O)(OCC1OC(c2coc3c(N)ncnc23)C(C)(O)C1O)C(COC(=S)C(C)(C)C)OC(=S(O)O)C(C)(C)C.

What is the InChIKey of O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate?

The InChIKey is QUCFTACPGVZZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N3O10PS2/c1-9-40(32,16(12-36-22(41)24(2,3)4)39-23(42(33)34)25(5,6)7)37-11-15-19(30)26(8,31)20(38-15)14-10-35-18-17(14)28-13-29-21(18)27/h10,13,15-16,19-20,30-31,33-34H,9,11-12H2,1-8H3,(H2,27,28,29).

What are the key properties of O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate?

O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 651.74 g/mol, XLogP of 4.80, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for O-[2-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylphosphoryl]-2-[1-(dihydroxy-λ4-sulfanylidene)-2,2-dimethylpropoxy]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 173003296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).