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

C26H35N6O13PS — CID 157130167

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

[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S)-5-(2,4-dioxo-1-pyridinyl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate (PubChem CID 157130167) has the molecular formula C26H35N6O13PS and a molecular weight of 702.64 g/mol. Its IUPAC name is [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S)-5-(2,4-dioxo-1-pyridinyl)-2-(hydroxymethyl)-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)-5-(2,4-dioxo-1-pyridinyl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate
• PubChem CID: 157130167
• Molecular Formula: C26H35N6O13PS
• Molecular Weight: 702.64 g/mol
• Exact Mass: 702.17
• IUPAC Name: [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S)-5-(2,4-dioxo-1-pyridinyl)-2-(hydroxymethyl)-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)OC1N1C=CC(=O)CC1=O
• InChI: InChI=1S/C26H35N6O13PS/c1-13(2)42-26(37)40-12-47-46(38,45-21-16(8-33)44-25(22(21)39-3)31-5-4-14(34)6-18(31)36)41-9-17-15(35)7-19(43-17)32-11-30-20-23(27)28-10-29-24(20)32/h4-5,10-11,13,15-17,19,21-22,25,33,35H,6-9,12H2,1-3H3,(H2,27,28,29)/t15?,16-,17-,19-,21?,22+,25?,46-/m1/s1
• InChIKey: AYEVIELABCFUCU-IDKJEGMRSA-N
• XLogP: 0.87
• TPSA: 246.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.64
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S)-5-(2,4-dioxo-1-pyridinyl)-2-(hydroxymethyl)-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)-5-(2,4-dioxo-1-pyridinyl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate (CID 157130167) is [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S)-5-(2,4-dioxo-1-pyridinyl)-2-(hydroxymethyl)-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)-5-(2,4-dioxo-1-pyridinyl)-2-(hydroxymethyl)-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)-5-(2,4-dioxo-1-pyridinyl)-2-(hydroxymethyl)-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)OC1N1C=CC(=O)CC1=O.

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

The InChIKey is AYEVIELABCFUCU-IDKJEGMRSA-N. The full InChI is InChI=1S/C26H35N6O13PS/c1-13(2)42-26(37)40-12-47-46(38,45-21-16(8-33)44-25(22(21)39-3)31-5-4-14(34)6-18(31)36)41-9-17-15(35)7-19(43-17)32-11-30-20-23(27)28-10-29-24(20)32/h4-5,10-11,13,15-17,19,21-22,25,33,35H,6-9,12H2,1-3H3,(H2,27,28,29)/t15?,16-,17-,19-,21?,22+,25?,46-/m1/s1.

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

[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,4S)-5-(2,4-dioxo-1-pyridinyl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate has a molecular weight of 702.64 g/mol, XLogP of 0.87, 13 rotatable bonds, 3 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)-5-(2,4-dioxo-1-pyridinyl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate is sourced from PubChem (CID 157130167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).