1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone

C25H30Cl2N6O5S — CID 67702435

IUPAC1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone
SMILESCC(=O)N1c2c(ncn2[C@@H]2O[C@H](CCl)C(O)C2O)C(NN2CCC(Sc3ccccc3)CC2)=NC1(Cl)C(C)=O
InChIInChI=1S/C25H30Cl2N6O5S/c1-14(34)25(27)29-22(30-31-10-8-17(9-11-31)39-16-6-4-3-5-7-16)19-23(33(25)15(2)35)32(13-28-19)24-21(37)20(36)18(12-26)38-24/h3-7,13,17-18,20-21,24,36-37H,8-12H2,1-2H3,(H,29,30)/t18-,20?,21?,24-,25?/m1/s1
InChIKeyYWUAEWMQYPKZCF-UGAYMCPLSA-N
MW597.53 g/mol
LogP2.10
Rot. Bonds6

About 1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone

1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone (PubChem CID 67702435) has the molecular formula C25H30Cl2N6O5S and a molecular weight of 597.53 g/mol. Its IUPAC name is 1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone
PubChem CID67702435
Molecular FormulaC25H30Cl2N6O5S
Molecular Weight597.53 g/mol
Exact Mass596.14
IUPAC Name1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone
SMILESCC(=O)N1c2c(ncn2[C@@H]2O[C@H](CCl)C(O)C2O)C(NN2CCC(Sc3ccccc3)CC2)=NC1(Cl)C(C)=O
InChIInChI=1S/C25H30Cl2N6O5S/c1-14(34)25(27)29-22(30-31-10-8-17(9-11-31)39-16-6-4-3-5-7-16)19-23(33(25)15(2)35)32(13-28-19)24-21(37)20(36)18(12-26)38-24/h3-7,13,17-18,20-21,24,36-37H,8-12H2,1-2H3,(H,29,30)/t18-,20?,21?,24-,25?/m1/s1
InChIKeyYWUAEWMQYPKZCF-UGAYMCPLSA-N
XLogP2.10
TPSA132.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.53
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone?
The IUPAC name of 1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone (CID 67702435) is 1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone.
What is the SMILES notation for 1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone?
The canonical SMILES for 1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone is CC(=O)N1c2c(ncn2[C@@H]2O[C@H](CCl)C(O)C2O)C(NN2CCC(Sc3ccccc3)CC2)=NC1(Cl)C(C)=O.
What is the InChIKey of 1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone?
The InChIKey is YWUAEWMQYPKZCF-UGAYMCPLSA-N. The full InChI is InChI=1S/C25H30Cl2N6O5S/c1-14(34)25(27)29-22(30-31-10-8-17(9-11-31)39-16-6-4-3-5-7-16)19-23(33(25)15(2)35)32(13-28-19)24-21(37)20(36)18(12-26)38-24/h3-7,13,17-18,20-21,24,36-37H,8-12H2,1-2H3,(H,29,30)/t18-,20?,21?,24-,25?/m1/s1.
What are the key properties of 1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone?
1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone has a molecular weight of 597.53 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone is sourced from PubChem (CID 67702435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).