(2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one

C11H13ClN4O5 — CID 54040668

IUPAC(2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one
SMILESCO[C@@H](C(=O)n1cnc2c(Cl)ncnc21)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H13ClN4O5/c1-21-8(7(19)5(18)2-17)11(20)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,17-19H,2H2,1H3/t5-,7-,8-/m1/s1
InChIKeyLMBZQOLGMPXJSW-LPBLVHEISA-N
MW316.70 g/mol
LogP-1.15
Rot. Bonds5

About (2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one

(2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one (PubChem CID 54040668) has the molecular formula C11H13ClN4O5 and a molecular weight of 316.70 g/mol. Its IUPAC name is (2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one
PubChem CID54040668
Molecular FormulaC11H13ClN4O5
Molecular Weight316.70 g/mol
Exact Mass316.06
IUPAC Name(2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one
SMILESCO[C@@H](C(=O)n1cnc2c(Cl)ncnc21)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H13ClN4O5/c1-21-8(7(19)5(18)2-17)11(20)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,17-19H,2H2,1H3/t5-,7-,8-/m1/s1
InChIKeyLMBZQOLGMPXJSW-LPBLVHEISA-N
XLogP-1.15
TPSA130.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one?
The IUPAC name of (2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one (CID 54040668) is (2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one.
What is the SMILES notation for (2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one?
The canonical SMILES for (2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one is CO[C@@H](C(=O)n1cnc2c(Cl)ncnc21)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one?
The InChIKey is LMBZQOLGMPXJSW-LPBLVHEISA-N. The full InChI is InChI=1S/C11H13ClN4O5/c1-21-8(7(19)5(18)2-17)11(20)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,17-19H,2H2,1H3/t5-,7-,8-/m1/s1.
What are the key properties of (2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one?
(2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one has a molecular weight of 316.70 g/mol, XLogP of -1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one is sourced from PubChem (CID 54040668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).