[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate

C77H104N19O39P3S3 — CID 159823027

About [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate

[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate (PubChem CID 159823027) has the molecular formula C77H104N19O39P3S3 and a molecular weight of 2108.90 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate
• PubChem CID: 159823027
• Molecular Formula: C77H104N19O39P3S3
• Molecular Weight: 2108.90 g/mol
• Exact Mass: 2107.51
• IUPAC Name: [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate
• SMILES: COC1[C@@H](O[P@@](=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C[C@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.COC1[C@@H](O[P@@](=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.COC1[C@@H](O[P@](=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C[C@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/2C26H35N6O13PS.C25H34N7O13PS/c2*1-13(2)42-26(37)40-12-47-46(38,45-21-16(9-33)44-24(22(21)39-3)31-7-5-18(35)30-25(31)36)41-10-17-15(34)8-19(43-17)32-11-29-20-14(27)4-6-28-23(20)32;1-12(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/h2*4-7,11,13,15-17,19,21-22,24,33-34H,8-10,12H2,1-3H3,(H2,27,28)(H,30,35,36);4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t15-,16-,17-,19-,21+,22?,24-,46+;15-,16-,17-,19-,21+,22?,24-,46-;13-,14-,15-,17-,19+,20?,23-,46-/m111/s1
• InChIKey: NMMFDRKEELFACL-OLHBRGFWSA-N
• XLogP: 2.03
• TPSA: 765.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 58
• Rotatable Bonds: 39
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2108.90
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate?

The IUPAC name of [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate (CID 159823027) is [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate.

What is the SMILES notation for [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate?

The canonical SMILES for [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate is COC1[C@@H](O[P@@](=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C[C@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.COC1[C@@H](O[P@@](=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.COC1[C@@H](O[P@](=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C[C@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate?

The InChIKey is NMMFDRKEELFACL-OLHBRGFWSA-N. The full InChI is InChI=1S/2C26H35N6O13PS.C25H34N7O13PS/c2*1-13(2)42-26(37)40-12-47-46(38,45-21-16(9-33)44-24(22(21)39-3)31-7-5-18(35)30-25(31)36)41-10-17-15(34)8-19(43-17)32-11-29-20-14(27)4-6-28-23(20)32;1-12(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/h2*4-7,11,13,15-17,19,21-22,24,33-34H,8-10,12H2,1-3H3,(H2,27,28)(H,30,35,36);4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t15-,16-,17-,19-,21+,22?,24-,46+;15-,16-,17-,19-,21+,22?,24-,46-;13-,14-,15-,17-,19+,20?,23-,46-/m111/s1.

What are the key properties of [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate?

[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate has a molecular weight of 2108.90 g/mol, XLogP of 2.03, 39 rotatable bonds, 12 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate;[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate is sourced from PubChem (CID 159823027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).