[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate

C18H26N5O9PS2 — CID 136666735

About [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 136666735) has the molecular formula C18H26N5O9PS2 and a molecular weight of 551.54 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate
• PubChem CID: 136666735
• Molecular Formula: C18H26N5O9PS2
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.09
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OC(=O)CCCC[C@@H]3CCSS3)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C18H26N5O9PS2/c19-18-21-15-12(16(27)22-18)20-8-23(15)17-14(26)13(25)10(31-17)7-30-33(28,29)32-11(24)4-2-1-3-9-5-6-34-35-9/h8-10,13-14,17,25-26H,1-7H2,(H,28,29)(H3,19,21,22,27)/t9-,10-,13-,14-,17-/m1/s1
• InChIKey: CBFBRENOWPXOON-GDHWZLSQSA-N
• XLogP: 0.70
• TPSA: 212.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate (CID 136666735) is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OC(=O)CCCC[C@@H]3CCSS3)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate?

The InChIKey is CBFBRENOWPXOON-GDHWZLSQSA-N. The full InChI is InChI=1S/C18H26N5O9PS2/c19-18-21-15-12(16(27)22-18)20-8-23(15)17-14(26)13(25)10(31-17)7-30-33(28,29)32-11(24)4-2-1-3-9-5-6-34-35-9/h8-10,13-14,17,25-26H,1-7H2,(H,28,29)(H3,19,21,22,27)/t9-,10-,13-,14-,17-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate?

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 551.54 g/mol, XLogP of 0.70, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 136666735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).