1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol

C21H27IN6OS — CID 51347195

IUPAC1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol
SMILESCC(C)(C)NCC(O)Cn1c(Sc2cc3c(cc2I)CCC3)nc2c(N)ncnc21
InChIInChI=1S/C21H27IN6OS/c1-21(2,3)26-9-14(29)10-28-19-17(18(23)24-11-25-19)27-20(28)30-16-8-13-6-4-5-12(13)7-15(16)22/h7-8,11,14,26,29H,4-6,9-10H2,1-3H3,(H2,23,24,25)
InChIKeyFKGZTHICZBESLE-UHFFFAOYSA-N
MW538.46 g/mol
LogP3.40
Rot. Bonds6

About 1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol

1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol (PubChem CID 51347195) has the molecular formula C21H27IN6OS and a molecular weight of 538.46 g/mol. Its IUPAC name is 1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol.

Molecular Properties

Compound Name1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol
PubChem CID51347195
Molecular FormulaC21H27IN6OS
Molecular Weight538.46 g/mol
Exact Mass538.10
IUPAC Name1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol
SMILESCC(C)(C)NCC(O)Cn1c(Sc2cc3c(cc2I)CCC3)nc2c(N)ncnc21
InChIInChI=1S/C21H27IN6OS/c1-21(2,3)26-9-14(29)10-28-19-17(18(23)24-11-25-19)27-20(28)30-16-8-13-6-4-5-12(13)7-15(16)22/h7-8,11,14,26,29H,4-6,9-10H2,1-3H3,(H2,23,24,25)
InChIKeyFKGZTHICZBESLE-UHFFFAOYSA-N
XLogP3.40
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.46
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol?
The IUPAC name of 1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol (CID 51347195) is 1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol.
What is the SMILES notation for 1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol?
The canonical SMILES for 1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol is CC(C)(C)NCC(O)Cn1c(Sc2cc3c(cc2I)CCC3)nc2c(N)ncnc21.
What is the InChIKey of 1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol?
The InChIKey is FKGZTHICZBESLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27IN6OS/c1-21(2,3)26-9-14(29)10-28-19-17(18(23)24-11-25-19)27-20(28)30-16-8-13-6-4-5-12(13)7-15(16)22/h7-8,11,14,26,29H,4-6,9-10H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol?
1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol has a molecular weight of 538.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol is sourced from PubChem (CID 51347195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).