(3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

C15H27N5OS — CID 97187667

IUPAC(3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCCCCSc1nc(N)cc(N2CC[C@@](O)(CN(C)C)C2)n1
InChIInChI=1S/C15H27N5OS/c1-4-5-8-22-14-17-12(16)9-13(18-14)20-7-6-15(21,11-20)10-19(2)3/h9,21H,4-8,10-11H2,1-3H3,(H2,16,17,18)/t15-/m1/s1
InChIKeySQJVBCNZKKDNPA-OAHLLOKOSA-N
MW325.48 g/mol
LogP1.45
Rot. Bonds7

About (3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

(3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 97187667) has the molecular formula C15H27N5OS and a molecular weight of 325.48 g/mol. Its IUPAC name is (3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID97187667
Molecular FormulaC15H27N5OS
Molecular Weight325.48 g/mol
Exact Mass325.19
IUPAC Name(3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCCCCSc1nc(N)cc(N2CC[C@@](O)(CN(C)C)C2)n1
InChIInChI=1S/C15H27N5OS/c1-4-5-8-22-14-17-12(16)9-13(18-14)20-7-6-15(21,11-20)10-19(2)3/h9,21H,4-8,10-11H2,1-3H3,(H2,16,17,18)/t15-/m1/s1
InChIKeySQJVBCNZKKDNPA-OAHLLOKOSA-N
XLogP1.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 97187667) is (3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol is CCCCSc1nc(N)cc(N2CC[C@@](O)(CN(C)C)C2)n1.
What is the InChIKey of (3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is SQJVBCNZKKDNPA-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H27N5OS/c1-4-5-8-22-14-17-12(16)9-13(18-14)20-7-6-15(21,11-20)10-19(2)3/h9,21H,4-8,10-11H2,1-3H3,(H2,16,17,18)/t15-/m1/s1.
What are the key properties of (3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol?
(3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 325.48 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 97187667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).