[[(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 2-butoxyethyl carbonate

C28H40N7O14PS — CID 154473350

About [[(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 2-butoxyethyl carbonate

[[(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 2-butoxyethyl carbonate (PubChem CID 154473350) has the molecular formula C28H40N7O14PS and a molecular weight of 761.70 g/mol. Its IUPAC name is [[(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 2-butoxyethyl carbonate.

Molecular Properties

• Compound Name: [[(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 2-butoxyethyl carbonate
• PubChem CID: 154473350
• Molecular Formula: C28H40N7O14PS
• Molecular Weight: 761.70 g/mol
• Exact Mass: 761.21
• IUPAC Name: [[(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 2-butoxyethyl carbonate
• SMILES: CCCCOCCOC(=O)OCSP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1O)OC1C(OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
• InChI: InChI=1S/C28H40N7O14PS/c1-3-4-7-43-8-9-44-28(40)45-15-51-50(41,49-22-17(11-36)48-26(23(22)42-2)34-6-5-19(38)33-27(34)39)46-12-18-16(37)10-20(47-18)35-14-32-21-24(29)30-13-31-25(21)35/h5-6,13-14,16-18,20,22-23,26,36-37H,3-4,7-12,15H2,1-2H3,(H2,29,30,31)(H,33,38,39)/t16?,17-,18-,20-,22?,23?,26-,50?/m1/s1
• InChIKey: QHXYYZRMADAKGN-BSFCABKQSA-N
• XLogP: 0.68
• TPSA: 272.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.70
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-(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 2-butoxyethyl carbonate?

The IUPAC name of [[(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 2-butoxyethyl carbonate (CID 154473350) is [[(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 2-butoxyethyl carbonate.

What is the SMILES notation for [[(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 2-butoxyethyl carbonate?

The canonical SMILES for [[(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 2-butoxyethyl carbonate is CCCCOCCOC(=O)OCSP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1O)OC1C(OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO.

What is the InChIKey of [[(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 2-butoxyethyl carbonate?

The InChIKey is QHXYYZRMADAKGN-BSFCABKQSA-N. The full InChI is InChI=1S/C28H40N7O14PS/c1-3-4-7-43-8-9-44-28(40)45-15-51-50(41,49-22-17(11-36)48-26(23(22)42-2)34-6-5-19(38)33-27(34)39)46-12-18-16(37)10-20(47-18)35-14-32-21-24(29)30-13-31-25(21)35/h5-6,13-14,16-18,20,22-23,26,36-37H,3-4,7-12,15H2,1-2H3,(H2,29,30,31)(H,33,38,39)/t16?,17-,18-,20-,22?,23?,26-,50?/m1/s1.

What are the key properties of [[(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 2-butoxyethyl carbonate?

[[(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 2-butoxyethyl carbonate has a molecular weight of 761.70 g/mol, XLogP of 0.68, 18 rotatable bonds, 4 hydrogen bond donors, and 21 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,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-butoxyethyl carbonate is sourced from PubChem (CID 154473350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).