CID 89319780

C24H27BN6O5S — CID 89319780

IUPAC—
SMILES[B]c1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C(=O)[C@H](C)OC(C)=O)CC1)OCO2
InChIInChI=1S/C24H27BN6O5S/c1-13(36-14(2)32)23(33)30-6-3-15(4-7-30)5-8-31-22-20(21(26)27-11-28-22)29-24(31)37-19-10-18-17(9-16(19)25)34-12-35-18/h9-11,13,15H,3-8,12H2,1-2H3,(H2,26,27,28)/t13-/m0/s1
InChIKeyUEYYIYFNNHVXFF-ZDUSSCGKSA-N
MW522.40 g/mol
LogP1.66
Rot. Bonds7

About CID 89319780

CID 89319780 (PubChem CID 89319780) has the molecular formula C24H27BN6O5S and a molecular weight of 522.40 g/mol.

Molecular Properties

Compound NameCID 89319780
PubChem CID89319780
Molecular FormulaC24H27BN6O5S
Molecular Weight522.40 g/mol
Exact Mass522.19
IUPAC Name—
SMILES[B]c1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C(=O)[C@H](C)OC(C)=O)CC1)OCO2
InChIInChI=1S/C24H27BN6O5S/c1-13(36-14(2)32)23(33)30-6-3-15(4-7-30)5-8-31-22-20(21(26)27-11-28-22)29-24(31)37-19-10-18-17(9-16(19)25)34-12-35-18/h9-11,13,15H,3-8,12H2,1-2H3,(H2,26,27,28)/t13-/m0/s1
InChIKeyUEYYIYFNNHVXFF-ZDUSSCGKSA-N
XLogP1.66
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[4-[2-[6-amino-8-(2,3-dihydro-1-benzofuran-5-ylsulfanyl)purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
CID 68519768
(2S)-1-[4-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 126514198
[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] (2S)-1-ethylpyrrolidine-2-carboxylate
CID 70674188
[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-amino-5-hydroxypentanoate
CID 123623022
[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride
CID 70980763
[(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
CID 53373728
[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 70980427
1-[4-[2-[6-amino-8-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 70979431
[(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid
CID 68518157
[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate
CID 70981071
[1-[4-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
CID 68772972
[1-[4-[2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
CID 68519098

Frequently Asked Questions

What is the IUPAC name of CID 89319780?
The IUPAC name of CID 89319780 (CID 89319780) is not available.
What is the SMILES notation for CID 89319780?
The canonical SMILES for CID 89319780 is [B]c1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC1CCN(C(=O)[C@H](C)OC(C)=O)CC1)OCO2.
What is the InChIKey of CID 89319780?
The InChIKey is UEYYIYFNNHVXFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27BN6O5S/c1-13(36-14(2)32)23(33)30-6-3-15(4-7-30)5-8-31-22-20(21(26)27-11-28-22)29-24(31)37-19-10-18-17(9-16(19)25)34-12-35-18/h9-11,13,15H,3-8,12H2,1-2H3,(H2,26,27,28)/t13-/m0/s1.
What are the key properties of CID 89319780?
CID 89319780 has a molecular weight of 522.40 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89319780 is sourced from PubChem (CID 89319780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).