[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C22H36N3O13P3S2 — CID 160748613

About [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 160748613) has the molecular formula C22H36N3O13P3S2 and a molecular weight of 707.59 g/mol. Its IUPAC name is [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 160748613
• Molecular Formula: C22H36N3O13P3S2
• Molecular Weight: 707.59 g/mol
• Exact Mass: 707.09
• IUPAC Name: [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(C)(CCC1CC2C=CC1C2)SSCOC1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C22H36N3O13P3S2/c1-22(2,7-5-16-10-14-3-4-15(16)9-14)43-42-13-34-17-11-20(25-8-6-19(23)24-21(25)26)36-18(17)12-35-40(30,31)38-41(32,33)37-39(27,28)29/h3-4,6,8,14-18,20H,5,7,9-13H2,1-2H3,(H,30,31)(H,32,33)(H2,23,24,26)(H2,27,28,29)/t14?,15?,16?,17?,18-,20-/m1/s1
• InChIKey: RWNBVHNADIUPJV-LAUAMQEHSA-N
• XLogP: 3.95
• TPSA: 239.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 160748613) is [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)(CCC1CC2C=CC1C2)SSCOC1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is RWNBVHNADIUPJV-LAUAMQEHSA-N. The full InChI is InChI=1S/C22H36N3O13P3S2/c1-22(2,7-5-16-10-14-3-4-15(16)9-14)43-42-13-34-17-11-20(25-8-6-19(23)24-21(25)26)36-18(17)12-35-40(30,31)38-41(32,33)37-39(27,28)29/h3-4,6,8,14-18,20H,5,7,9-13H2,1-2H3,(H,30,31)(H,32,33)(H2,23,24,26)(H2,27,28,29)/t14?,15?,16?,17?,18-,20-/m1/s1.

What are the key properties of [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 707.59 g/mol, XLogP of 3.95, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[[4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutan-2-yl]disulfanyl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 160748613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).