[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate

C25H36N7O13PS — CID 118520338

About [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate

[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate (PubChem CID 118520338) has the molecular formula C25H36N7O13PS and a molecular weight of 705.64 g/mol. Its IUPAC name is [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate
• PubChem CID: 118520338
• Molecular Formula: C25H36N7O13PS
• Molecular Weight: 705.64 g/mol
• Exact Mass: 705.18
• IUPAC Name: [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate
• SMILES: CO[C@H]1C(O[P@@](=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1N1C=CC(O)NC1=O
• InChI: InChI=1S/C25H36N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-17,19-20,23,33-35H,6-8,11H2,1-3H3,(H,30,36)(H2,26,27,28)/t13?,14-,15-,16?,17-,19?,20+,23-,46-/m1/s1
• InChIKey: FVEAMDJRFHBQQK-KURXPZMQSA-N
• XLogP: 0.41
• TPSA: 261.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.64
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate?

The IUPAC name of [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate (CID 118520338) is [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate.

What is the SMILES notation for [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate?

The canonical SMILES for [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate is CO[C@H]1C(O[P@@](=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1N1C=CC(O)NC1=O.

What is the InChIKey of [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate?

The InChIKey is FVEAMDJRFHBQQK-KURXPZMQSA-N. The full InChI is InChI=1S/C25H36N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-17,19-20,23,33-35H,6-8,11H2,1-3H3,(H,30,36)(H2,26,27,28)/t13?,14-,15-,16?,17-,19?,20+,23-,46-/m1/s1.

What are the key properties of [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate?

[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate has a molecular weight of 705.64 g/mol, XLogP of 0.41, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S,5R)-2-(hydroxymethyl)-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate is sourced from PubChem (CID 118520338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).