[3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate

C12H12ClF3N6O3 — CID 87795800

IUPAC[3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
SMILESNc1nc(Cl)nc2c1ncn2C1CC(N)C(O)C1OC(=O)C(F)(F)F
InChIInChI=1S/C12H12ClF3N6O3/c13-11-20-8(18)5-9(21-11)22(2-19-5)4-1-3(17)6(23)7(4)25-10(24)12(14,15)16/h2-4,6-7,23H,1,17H2,(H2,18,20,21)
InChIKeyWYFXQMJNMCVXMS-UHFFFAOYSA-N
MW380.71 g/mol
LogP0.17
Rot. Bonds2

About [3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate

[3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 87795800) has the molecular formula C12H12ClF3N6O3 and a molecular weight of 380.71 g/mol. Its IUPAC name is [3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
PubChem CID87795800
Molecular FormulaC12H12ClF3N6O3
Molecular Weight380.71 g/mol
Exact Mass380.06
IUPAC Name[3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
SMILESNc1nc(Cl)nc2c1ncn2C1CC(N)C(O)C1OC(=O)C(F)(F)F
InChIInChI=1S/C12H12ClF3N6O3/c13-11-20-8(18)5-9(21-11)22(2-19-5)4-1-3(17)6(23)7(4)25-10(24)12(14,15)16/h2-4,6-7,23H,1,17H2,(H2,18,20,21)
InChIKeyWYFXQMJNMCVXMS-UHFFFAOYSA-N
XLogP0.17
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.71
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate (CID 87795800) is [3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate is Nc1nc(Cl)nc2c1ncn2C1CC(N)C(O)C1OC(=O)C(F)(F)F.
What is the InChIKey of [3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate?
The InChIKey is WYFXQMJNMCVXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N6O3/c13-11-20-8(18)5-9(21-11)22(2-19-5)4-1-3(17)6(23)7(4)25-10(24)12(14,15)16/h2-4,6-7,23H,1,17H2,(H2,18,20,21).
What are the key properties of [3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate?
[3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 380.71 g/mol, XLogP of 0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87795800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).