2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid

C18H20ClN6O3PS2 — CID 87768064

IUPAC2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C18H20ClN6O3PS2/c1-3-10(2)28-29(26,27)8-7-25-16-13(15(20)21-9-22-16)24-17(25)31-18-23-12-6-4-5-11(19)14(12)30-18/h4-6,9-10H,3,7-8H2,1-2H3,(H,26,27)(H2,20,21,22)
InChIKeyCPBYPGVTIMBNSL-UHFFFAOYSA-N
MW498.96 g/mol
LogP4.82
Rot. Bonds8

About 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid

2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid (PubChem CID 87768064) has the molecular formula C18H20ClN6O3PS2 and a molecular weight of 498.96 g/mol. Its IUPAC name is 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid
PubChem CID87768064
Molecular FormulaC18H20ClN6O3PS2
Molecular Weight498.96 g/mol
Exact Mass498.05
IUPAC Name2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C18H20ClN6O3PS2/c1-3-10(2)28-29(26,27)8-7-25-16-13(15(20)21-9-22-16)24-17(25)31-18-23-12-6-4-5-11(19)14(12)30-18/h4-6,9-10H,3,7-8H2,1-2H3,(H,26,27)(H2,20,21,22)
InChIKeyCPBYPGVTIMBNSL-UHFFFAOYSA-N
XLogP4.82
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid?
The IUPAC name of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid (CID 87768064) is 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid.
What is the SMILES notation for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid?
The canonical SMILES for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid is CCC(C)OP(=O)(O)CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid?
The InChIKey is CPBYPGVTIMBNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN6O3PS2/c1-3-10(2)28-29(26,27)8-7-25-16-13(15(20)21-9-22-16)24-17(25)31-18-23-12-6-4-5-11(19)14(12)30-18/h4-6,9-10H,3,7-8H2,1-2H3,(H,26,27)(H2,20,21,22).
What are the key properties of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid?
2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid has a molecular weight of 498.96 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl-butan-2-yloxyphosphinic acid is sourced from PubChem (CID 87768064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).