3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol

C10H14ClN5O2 — CID 114152161

IUPAC3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H14ClN5O2/c1-18-4-6(2-3-17)14-9-7-8(13-5-12-7)15-10(11)16-9/h5-6,17H,2-4H2,1H3,(H2,12,13,14,15,16)
InChIKeyWBTAHMJAPYHJMT-UHFFFAOYSA-N
MW271.71 g/mol
LogP0.82
Rot. Bonds6

About 3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol

3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol (PubChem CID 114152161) has the molecular formula C10H14ClN5O2 and a molecular weight of 271.71 g/mol. Its IUPAC name is 3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol
PubChem CID114152161
Molecular FormulaC10H14ClN5O2
Molecular Weight271.71 g/mol
Exact Mass271.08
IUPAC Name3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H14ClN5O2/c1-18-4-6(2-3-17)14-9-7-8(13-5-12-7)15-10(11)16-9/h5-6,17H,2-4H2,1H3,(H2,12,13,14,15,16)
InChIKeyWBTAHMJAPYHJMT-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 3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol (CID 114152161) is 3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol is COCC(CCO)Nc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol?
The InChIKey is WBTAHMJAPYHJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O2/c1-18-4-6(2-3-17)14-9-7-8(13-5-12-7)15-10(11)16-9/h5-6,17H,2-4H2,1H3,(H2,12,13,14,15,16).
What are the key properties of 3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol?
3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-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 3-[(2-chloro-7H-purin-6-yl)amino]-4-methoxybutan-1-ol is sourced from PubChem (CID 114152161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).