N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide

C19H21IN6OS — CID 90072925

IUPACN-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide
SMILESCCC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3)nc2c(N)ncnc21
InChIInChI=1S/C19H21IN6OS/c1-2-15(27)22-6-7-26-18-16(17(21)23-10-24-18)25-19(26)28-14-9-12-5-3-4-11(12)8-13(14)20/h8-10H,2-7H2,1H3,(H,22,27)(H2,21,23,24)
InChIKeyXVPKBHJGBLFZGK-UHFFFAOYSA-N
MW508.39 g/mol
LogP3.18
Rot. Bonds6

About N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide

N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide (PubChem CID 90072925) has the molecular formula C19H21IN6OS and a molecular weight of 508.39 g/mol. Its IUPAC name is N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide
PubChem CID90072925
Molecular FormulaC19H21IN6OS
Molecular Weight508.39 g/mol
Exact Mass508.05
IUPAC NameN-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide
SMILESCCC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3)nc2c(N)ncnc21
InChIInChI=1S/C19H21IN6OS/c1-2-15(27)22-6-7-26-18-16(17(21)23-10-24-18)25-19(26)28-14-9-12-5-3-4-11(12)8-13(14)20/h8-10H,2-7H2,1H3,(H,22,27)(H2,21,23,24)
InChIKeyXVPKBHJGBLFZGK-UHFFFAOYSA-N
XLogP3.18
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide?
The IUPAC name of N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide (CID 90072925) is N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide.
What is the SMILES notation for N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide?
The canonical SMILES for N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide is CCC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3)nc2c(N)ncnc21.
What is the InChIKey of N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide?
The InChIKey is XVPKBHJGBLFZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN6OS/c1-2-15(27)22-6-7-26-18-16(17(21)23-10-24-18)25-19(26)28-14-9-12-5-3-4-11(12)8-13(14)20/h8-10H,2-7H2,1H3,(H,22,27)(H2,21,23,24).
What are the key properties of N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide?
N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide has a molecular weight of 508.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide is sourced from PubChem (CID 90072925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).