1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione

C27H32N7O9PS — CID 118376013

About 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 118376013) has the molecular formula C27H32N7O9PS and a molecular weight of 661.63 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 118376013
• Molecular Formula: C27H32N7O9PS
• Molecular Weight: 661.63 g/mol
• Exact Mass: 661.17
• IUPAC Name: 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
• SMILES: Cc1ccc(CSP(=O)(OC2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2C)O[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)cc1
• InChI: InChI=1S/C27H32N7O9PS/c1-14-3-5-16(6-4-14)11-45-44(39,42-22-15(2)25(40-18(22)10-35)33-8-7-19(37)32-27(33)38)43-26-17(36)9-20(41-26)34-13-31-21-23(28)29-12-30-24(21)34/h3-8,12-13,15,17-18,20,22,25-26,35-36H,9-11H2,1-2H3,(H2,28,29,30)(H,32,37,38)/t15-,17?,18+,20+,22?,25+,26+,44?/m0/s1
• InChIKey: WPEZEXVYWWALCH-FHEPOEHXSA-N
• XLogP: 1.84
• TPSA: 218.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.63
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 118376013) is 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione is Cc1ccc(CSP(=O)(OC2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2C)O[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)cc1.

What is the InChIKey of 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is WPEZEXVYWWALCH-FHEPOEHXSA-N. The full InChI is InChI=1S/C27H32N7O9PS/c1-14-3-5-16(6-4-14)11-45-44(39,42-22-15(2)25(40-18(22)10-35)33-8-7-19(37)32-27(33)38)43-26-17(36)9-20(41-26)34-13-31-21-23(28)29-12-30-24(21)34/h3-8,12-13,15,17-18,20,22,25-26,35-36H,9-11H2,1-2H3,(H2,28,29,30)(H,32,37,38)/t15-,17?,18+,20+,22?,25+,26+,44?/m0/s1.

What are the key properties of 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 661.63 g/mol, XLogP of 1.84, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-[(4-methylphenyl)methylsulfanyl]phosphoryl]oxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 118376013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).