[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate

C28H39N6O14PS — CID 159475487

About [[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate

[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate (PubChem CID 159475487) has the molecular formula C28H39N6O14PS and a molecular weight of 746.69 g/mol. Its IUPAC name is [[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate
• PubChem CID: 159475487
• Molecular Formula: C28H39N6O14PS
• Molecular Weight: 746.69 g/mol
• Exact Mass: 746.20
• IUPAC Name: [[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate
• SMILES: CCCCOCCOC(=O)OCSP(=O)(OC1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1OC)O[C@H]1O[C@@H](n2cnc3c(N)ccnc32)CC1O
• InChI: InChI=1S/C28H39N6O14PS/c1-3-4-9-42-10-11-43-28(39)44-15-50-49(40,47-22-18(13-35)45-25(23(22)41-2)33-8-6-19(37)32-27(33)38)48-26-17(36)12-20(46-26)34-14-31-21-16(29)5-7-30-24(21)34/h5-8,14,17-18,20,22-23,25-26,35-36H,3-4,9-13,15H2,1-2H3,(H2,29,30)(H,32,37,38)/t17?,18-,20-,22?,23+,25-,26-,49?/m1/s1
• InChIKey: KLIUURYPJXSJOP-XSWOKTMZSA-N
• XLogP: 1.24
• TPSA: 260.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.69
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate?

The IUPAC name of [[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate (CID 159475487) is [[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate.

What is the SMILES notation for [[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate?

The canonical SMILES for [[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate is CCCCOCCOC(=O)OCSP(=O)(OC1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1OC)O[C@H]1O[C@@H](n2cnc3c(N)ccnc32)CC1O.

What is the InChIKey of [[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate?

The InChIKey is KLIUURYPJXSJOP-XSWOKTMZSA-N. The full InChI is InChI=1S/C28H39N6O14PS/c1-3-4-9-42-10-11-43-28(39)44-15-50-49(40,47-22-18(13-35)45-25(23(22)41-2)33-8-6-19(37)32-27(33)38)48-26-17(36)12-20(46-26)34-14-31-21-16(29)5-7-30-24(21)34/h5-8,14,17-18,20,22-23,25-26,35-36H,3-4,9-13,15H2,1-2H3,(H2,29,30)(H,32,37,38)/t17?,18-,20-,22?,23+,25-,26-,49?/m1/s1.

What are the key properties of [[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate?

[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate has a molecular weight of 746.69 g/mol, XLogP of 1.24, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]oxy-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate is sourced from PubChem (CID 159475487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).