methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate

C28H24ClN5O2 — CID 46702969

IUPACmethyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](Cn1cnc2c(Cl)ncnc21)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24ClN5O2/c1-36-27(35)23(17-34-19-32-24-25(29)30-18-31-26(24)34)33-28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18-19,23,33H,17H2,1H3/t23-/m0/s1
InChIKeyJQHVRIBUAZXYOY-QHCPKHFHSA-N
MW497.99 g/mol
LogP4.60
Rot. Bonds8

About methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate

methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate (PubChem CID 46702969) has the molecular formula C28H24ClN5O2 and a molecular weight of 497.99 g/mol. Its IUPAC name is methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate
PubChem CID46702969
Molecular FormulaC28H24ClN5O2
Molecular Weight497.99 g/mol
Exact Mass497.16
IUPAC Namemethyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](Cn1cnc2c(Cl)ncnc21)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24ClN5O2/c1-36-27(35)23(17-34-19-32-24-25(29)30-18-31-26(24)34)33-28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18-19,23,33H,17H2,1H3/t23-/m0/s1
InChIKeyJQHVRIBUAZXYOY-QHCPKHFHSA-N
XLogP4.60
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
N-[3-(6-chloropurin-9-yl)butanoyl]benzamide
CID 135001309
[(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate
CID 22214968
methyl 4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
CID 585243
4-[(6-chloropurin-9-yl)methyl]-N-hydroxybenzamide
CID 177371892
1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloropurin-9-yl)propan-2-ol
CID 10434515
2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate
CID 12899590
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913
methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 5482363
[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
CID 23187092
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide
CID 177373817

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate?
The IUPAC name of methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate (CID 46702969) is methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate is COC(=O)[C@H](Cn1cnc2c(Cl)ncnc21)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate?
The InChIKey is JQHVRIBUAZXYOY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H24ClN5O2/c1-36-27(35)23(17-34-19-32-24-25(29)30-18-31-26(24)34)33-28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18-19,23,33H,17H2,1H3/t23-/m0/s1.
What are the key properties of methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate?
methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate has a molecular weight of 497.99 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate is sourced from PubChem (CID 46702969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).