[(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate

C41H58Cl2N5O12PS — CID 170719264

About [(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate

[(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate (PubChem CID 170719264) has the molecular formula C41H58Cl2N5O12PS and a molecular weight of 946.88 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate
• PubChem CID: 170719264
• Molecular Formula: C41H58Cl2N5O12PS
• Molecular Weight: 946.88 g/mol
• Exact Mass: 945.29
• IUPAC Name: [(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate
• SMILES: C#CCOCCOCCOCCOCCN(Cc1ccccc1Cl)c1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CSCP(=O)(OC(C)(C)C)OC(C)(C)C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C41H58Cl2N5O12PS/c1-10-16-52-18-20-54-22-23-55-21-19-53-17-15-47(25-30-13-11-12-14-32(30)42)36-31-24-44-48(37(31)46-39(43)45-36)38-35(57-29(3)50)34(56-28(2)49)33(58-38)26-62-27-61(51,59-40(4,5)6)60-41(7,8)9/h1,11-14,24,33-35,38H,15-23,25-27H2,2-9H3/t33-,34-,35-,38-/m1/s1
• InChIKey: ANCRWKWGWQXEEV-UYHDOTGISA-N
• XLogP: 7.11
• TPSA: 181.12 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.88
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate?

The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate (CID 170719264) is [(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate?

The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate is C#CCOCCOCCOCCOCCN(Cc1ccccc1Cl)c1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CSCP(=O)(OC(C)(C)C)OC(C)(C)C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate?

The InChIKey is ANCRWKWGWQXEEV-UYHDOTGISA-N. The full InChI is InChI=1S/C41H58Cl2N5O12PS/c1-10-16-52-18-20-54-22-23-55-21-19-53-17-15-47(25-30-13-11-12-14-32(30)42)36-31-24-44-48(37(31)46-39(43)45-36)38-35(57-29(3)50)34(56-28(2)49)33(58-38)26-62-27-61(51,59-40(4,5)6)60-41(7,8)9/h1,11-14,24,33-35,38H,15-23,25-27H2,2-9H3/t33-,34-,35-,38-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate?

[(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate has a molecular weight of 946.88 g/mol, XLogP of 7.11, 25 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-4-acetyloxy-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-5-[6-chloro-4-[(2-chlorophenyl)methyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 170719264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).