4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol

C10H14ClN5O2 — CID 106248433

IUPAC4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H14ClN5O2/c1-18-4-6(17)2-3-12-8-7-9(14-5-13-7)16-10(11)15-8/h5-6,17H,2-4H2,1H3,(H2,12,13,14,15,16)
InChIKeyCTWQABNPVKYRIM-UHFFFAOYSA-N
MW271.71 g/mol
LogP0.82
Rot. Bonds6

About 4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol

4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol (PubChem CID 106248433) has the molecular formula C10H14ClN5O2 and a molecular weight of 271.71 g/mol. Its IUPAC name is 4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol
PubChem CID106248433
Molecular FormulaC10H14ClN5O2
Molecular Weight271.71 g/mol
Exact Mass271.08
IUPAC Name4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H14ClN5O2/c1-18-4-6(17)2-3-12-8-7-9(14-5-13-7)16-10(11)15-8/h5-6,17H,2-4H2,1H3,(H2,12,13,14,15,16)
InChIKeyCTWQABNPVKYRIM-UHFFFAOYSA-N
XLogP0.82
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol?
The IUPAC name of 4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol (CID 106248433) is 4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol.
What is the SMILES notation for 4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol?
The canonical SMILES for 4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol is COCC(O)CCNc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol?
The InChIKey is CTWQABNPVKYRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O2/c1-18-4-6(17)2-3-12-8-7-9(14-5-13-7)16-10(11)15-8/h5-6,17H,2-4H2,1H3,(H2,12,13,14,15,16).
What are the key properties of 4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol?
4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol has a molecular weight of 271.71 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol is sourced from PubChem (CID 106248433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).