(2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid

C11H14ClN5O2 — CID 97266253

IUPAC(2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@@H](Nc1nc(Cl)nc2nc[nH]c12)C(=O)O
InChIInChI=1S/C11H14ClN5O2/c1-3-5(2)6(10(18)19)15-9-7-8(14-4-13-7)16-11(12)17-9/h4-6H,3H2,1-2H3,(H,18,19)(H2,13,14,15,16,17)/t5-,6-/m1/s1
InChIKeyHLYUIQOHIFBJOD-PHDIDXHHSA-N
MW283.72 g/mol
LogP1.92
Rot. Bonds5

About (2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid

(2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid (PubChem CID 97266253) has the molecular formula C11H14ClN5O2 and a molecular weight of 283.72 g/mol. Its IUPAC name is (2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid
PubChem CID97266253
Molecular FormulaC11H14ClN5O2
Molecular Weight283.72 g/mol
Exact Mass283.08
IUPAC Name(2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@@H](Nc1nc(Cl)nc2nc[nH]c12)C(=O)O
InChIInChI=1S/C11H14ClN5O2/c1-3-5(2)6(10(18)19)15-9-7-8(14-4-13-7)16-11(12)17-9/h4-6H,3H2,1-2H3,(H,18,19)(H2,13,14,15,16,17)/t5-,6-/m1/s1
InChIKeyHLYUIQOHIFBJOD-PHDIDXHHSA-N
XLogP1.92
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid?
The IUPAC name of (2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid (CID 97266253) is (2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid is CC[C@@H](C)[C@@H](Nc1nc(Cl)nc2nc[nH]c12)C(=O)O.
What is the InChIKey of (2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid?
The InChIKey is HLYUIQOHIFBJOD-PHDIDXHHSA-N. The full InChI is InChI=1S/C11H14ClN5O2/c1-3-5(2)6(10(18)19)15-9-7-8(14-4-13-7)16-11(12)17-9/h4-6H,3H2,1-2H3,(H,18,19)(H2,13,14,15,16,17)/t5-,6-/m1/s1.
What are the key properties of (2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid?
(2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid has a molecular weight of 283.72 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 97266253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).