2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide

C20H22BrN9O4S — CID 134129945

IUPAC2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3cccc(Br)c3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H22BrN9O4S/c21-11-3-1-2-10(6-11)4-5-24-13(31)8-35-20-28-14-17(22)25-9-26-18(14)30(20)19-16(33)15(32)12(34-19)7-27-29-23/h1-3,6,9,12,15-16,19,32-33H,4-5,7-8H2,(H,24,31)(H2,22,25,26)/t12-,15-,16-,19-/m1/s1
InChIKeyJYGMOYIMZQWVHO-BGIGGGFGSA-N
MW564.43 g/mol
LogP1.55
Rot. Bonds9

About 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide

2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide (PubChem CID 134129945) has the molecular formula C20H22BrN9O4S and a molecular weight of 564.43 g/mol. Its IUPAC name is 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide
PubChem CID134129945
Molecular FormulaC20H22BrN9O4S
Molecular Weight564.43 g/mol
Exact Mass563.07
IUPAC Name2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3cccc(Br)c3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H22BrN9O4S/c21-11-3-1-2-10(6-11)4-5-24-13(31)8-35-20-28-14-17(22)25-9-26-18(14)30(20)19-16(33)15(32)12(34-19)7-27-29-23/h1-3,6,9,12,15-16,19,32-33H,4-5,7-8H2,(H,24,31)(H2,22,25,26)/t12-,15-,16-,19-/m1/s1
InChIKeyJYGMOYIMZQWVHO-BGIGGGFGSA-N
XLogP1.55
TPSA197.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.43
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide?
The IUPAC name of 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide (CID 134129945) is 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide?
The canonical SMILES for 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide is [N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3cccc(Br)c3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide?
The InChIKey is JYGMOYIMZQWVHO-BGIGGGFGSA-N. The full InChI is InChI=1S/C20H22BrN9O4S/c21-11-3-1-2-10(6-11)4-5-24-13(31)8-35-20-28-14-17(22)25-9-26-18(14)30(20)19-16(33)15(32)12(34-19)7-27-29-23/h1-3,6,9,12,15-16,19,32-33H,4-5,7-8H2,(H,24,31)(H2,22,25,26)/t12-,15-,16-,19-/m1/s1.
What are the key properties of 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide?
2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide has a molecular weight of 564.43 g/mol, XLogP of 1.55, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide is sourced from PubChem (CID 134129945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).