[3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate

C29H34N7O12PS — CID 145444369

About [3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate

[3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate (PubChem CID 145444369) has the molecular formula C29H34N7O12PS and a molecular weight of 735.67 g/mol. Its IUPAC name is [3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate
• PubChem CID: 145444369
• Molecular Formula: C29H34N7O12PS
• Molecular Weight: 735.67 g/mol
• Exact Mass: 735.17
• IUPAC Name: [3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate
• SMILES: COC1C(OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)SCc2cccc(OC(C)=O)c2)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C29H34N7O12PS/c1-15(38)45-17-5-3-4-16(8-17)12-50-49(42,48-24-19(10-37)47-28(25(24)43-2)35-7-6-21(40)34-29(35)41)44-11-20-18(39)9-22(46-20)36-14-33-23-26(30)31-13-32-27(23)36/h3-8,13-14,18-20,22,24-25,28,37,39H,9-12H2,1-2H3,(H2,30,31,32)(H,34,40,41)/t18?,19-,20-,22-,24?,25?,28-,49?/m1/s1
• InChIKey: VLOGWTQYMMQKEY-HRXDGADKSA-N
• XLogP: 0.88
• TPSA: 254.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.67
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate?

The IUPAC name of [3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate (CID 145444369) is [3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate.

What is the SMILES notation for [3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate?

The canonical SMILES for [3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate is COC1C(OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)SCc2cccc(OC(C)=O)c2)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate?

The InChIKey is VLOGWTQYMMQKEY-HRXDGADKSA-N. The full InChI is InChI=1S/C29H34N7O12PS/c1-15(38)45-17-5-3-4-16(8-17)12-50-49(42,48-24-19(10-37)47-28(25(24)43-2)35-7-6-21(40)34-29(35)41)44-11-20-18(39)9-22(46-20)36-14-33-23-26(30)31-13-32-27(23)36/h3-8,13-14,18-20,22,24-25,28,37,39H,9-12H2,1-2H3,(H2,30,31,32)(H,34,40,41)/t18?,19-,20-,22-,24?,25?,28-,49?/m1/s1.

What are the key properties of [3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate?

[3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate has a molecular weight of 735.67 g/mol, XLogP of 0.88, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl]phenyl] acetate is sourced from PubChem (CID 145444369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).