CID 136613771

C22H25BN6O5S — CID 136613771

IUPAC—
SMILES[H]/N=c1\ncn(CCC2CCN(C(=O)[C@@H](O)CO)CC2)c2nc(Sc3cc4c(cc3[B])OCO4)[nH]c12
InChIInChI=1S/C22H25BN6O5S/c23-13-7-15-16(34-11-33-15)8-17(13)35-22-26-18-19(24)25-10-29(20(18)27-22)6-3-12-1-4-28(5-2-12)21(32)14(31)9-30/h7-8,10,12,14,24,30-31H,1-6,9,11H2,(H,26,27)/b24-19-/t14-/m0/s1
InChIKeyGZVHESJXJRABIX-WUXPNXBRSA-N
MW496.36 g/mol
LogP-0.11
Rot. Bonds7

About CID 136613771

CID 136613771 (PubChem CID 136613771) has the molecular formula C22H25BN6O5S and a molecular weight of 496.36 g/mol.

Molecular Properties

Compound NameCID 136613771
PubChem CID136613771
Molecular FormulaC22H25BN6O5S
Molecular Weight496.36 g/mol
Exact Mass496.17
IUPAC Name—
SMILES[H]/N=c1\ncn(CCC2CCN(C(=O)[C@@H](O)CO)CC2)c2nc(Sc3cc4c(cc3[B])OCO4)[nH]c12
InChIInChI=1S/C22H25BN6O5S/c23-13-7-15-16(34-11-33-15)8-17(13)35-22-26-18-19(24)25-10-29(20(18)27-22)6-3-12-1-4-28(5-2-12)21(32)14(31)9-30/h7-8,10,12,14,24,30-31H,1-6,9,11H2,(H,26,27)/b24-19-/t14-/m0/s1
InChIKeyGZVHESJXJRABIX-WUXPNXBRSA-N
XLogP-0.11
TPSA149.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 136613797
CID 136613797
tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate
CID 136508377
(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-[tert-butyl(diphenyl)silyl]oxypropan-1-one;(2R)-1-[4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 157353670
tert-butyl N-[3-[4-[2-[8-(2-cyano-4,5-dihydroxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]piperidin-1-yl]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
CID 136629400
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-chlorophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-chlorophenyl)ethyl]-7H-purin-6-imine
CID 159888043
CID 89319780
CID 89319780
N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide;N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide;9-(3-amino-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;3-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]-1-cyclopropylpropan-1-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine
CID 159886929
4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylic acid
CID 90816268
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine
CID 162164284
[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone
CID 91167911
8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine
CID 136967449
(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

Frequently Asked Questions

What is the IUPAC name of CID 136613771?
The IUPAC name of CID 136613771 (CID 136613771) is not available.
What is the SMILES notation for CID 136613771?
The canonical SMILES for CID 136613771 is [H]/N=c1\ncn(CCC2CCN(C(=O)[C@@H](O)CO)CC2)c2nc(Sc3cc4c(cc3[B])OCO4)[nH]c12.
What is the InChIKey of CID 136613771?
The InChIKey is GZVHESJXJRABIX-WUXPNXBRSA-N. The full InChI is InChI=1S/C22H25BN6O5S/c23-13-7-15-16(34-11-33-15)8-17(13)35-22-26-18-19(24)25-10-29(20(18)27-22)6-3-12-1-4-28(5-2-12)21(32)14(31)9-30/h7-8,10,12,14,24,30-31H,1-6,9,11H2,(H,26,27)/b24-19-/t14-/m0/s1.
What are the key properties of CID 136613771?
CID 136613771 has a molecular weight of 496.36 g/mol, XLogP of -0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136613771 is sourced from PubChem (CID 136613771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).