1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol

C13H18ClN5O2 — CID 88503264

IUPAC1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol
SMILESCCC(O)C1C(CO)CC1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C13H18ClN5O2/c1-2-8(21)9-6(4-20)3-7(9)19-5-16-10-11(14)17-13(15)18-12(10)19/h5-9,20-21H,2-4H2,1H3,(H2,15,17,18)
InChIKeyHEDQRZJTRIBJBM-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.00
Rot. Bonds4

About 1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol

1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol (PubChem CID 88503264) has the molecular formula C13H18ClN5O2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol.

Molecular Properties

Compound Name1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol
PubChem CID88503264
Molecular FormulaC13H18ClN5O2
Molecular Weight311.77 g/mol
Exact Mass311.11
IUPAC Name1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol
SMILESCCC(O)C1C(CO)CC1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C13H18ClN5O2/c1-2-8(21)9-6(4-20)3-7(9)19-5-16-10-11(14)17-13(15)18-12(10)19/h5-9,20-21H,2-4H2,1H3,(H2,15,17,18)
InChIKeyHEDQRZJTRIBJBM-UHFFFAOYSA-N
XLogP1.00
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol?
The IUPAC name of 1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol (CID 88503264) is 1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol.
What is the SMILES notation for 1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol?
The canonical SMILES for 1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol is CCC(O)C1C(CO)CC1n1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of 1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol?
The InChIKey is HEDQRZJTRIBJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O2/c1-2-8(21)9-6(4-20)3-7(9)19-5-16-10-11(14)17-13(15)18-12(10)19/h5-9,20-21H,2-4H2,1H3,(H2,15,17,18).
What are the key properties of 1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol?
1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol has a molecular weight of 311.77 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-amino-6-chloropurin-9-yl)-4-(hydroxymethyl)cyclobutyl]propan-1-ol is sourced from PubChem (CID 88503264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).