(2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol

C15H19N6OS+ — CID 123949861

IUPAC(2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol
SMILESC[C@H](CO)Nc1[nH+]c(SCc2ccccc2)nc2nc(N)[nH]c12
InChIInChI=1S/C15H18N6OS/c1-9(7-22)17-12-11-13(19-14(16)18-11)21-15(20-12)23-8-10-5-3-2-4-6-10/h2-6,9,22H,7-8H2,1H3,(H4,16,17,18,19,20,21)/p+1/t9-/m1/s1
InChIKeyHNISIXROLNYCDM-SECBINFHSA-O
MW331.43 g/mol
LogP1.44
Rot. Bonds6

About (2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol

(2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol (PubChem CID 123949861) has the molecular formula C15H19N6OS+ and a molecular weight of 331.43 g/mol. Its IUPAC name is (2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol
PubChem CID123949861
Molecular FormulaC15H19N6OS+
Molecular Weight331.43 g/mol
Exact Mass331.13
IUPAC Name(2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol
SMILESC[C@H](CO)Nc1[nH+]c(SCc2ccccc2)nc2nc(N)[nH]c12
InChIInChI=1S/C15H18N6OS/c1-9(7-22)17-12-11-13(19-14(16)18-11)21-15(20-12)23-8-10-5-3-2-4-6-10/h2-6,9,22H,7-8H2,1H3,(H4,16,17,18,19,20,21)/p+1/t9-/m1/s1
InChIKeyHNISIXROLNYCDM-SECBINFHSA-O
XLogP1.44
TPSA113.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol?
The IUPAC name of (2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol (CID 123949861) is (2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol?
The canonical SMILES for (2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol is C[C@H](CO)Nc1[nH+]c(SCc2ccccc2)nc2nc(N)[nH]c12.
What is the InChIKey of (2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol?
The InChIKey is HNISIXROLNYCDM-SECBINFHSA-O. The full InChI is InChI=1S/C15H18N6OS/c1-9(7-22)17-12-11-13(19-14(16)18-11)21-15(20-12)23-8-10-5-3-2-4-6-10/h2-6,9,22H,7-8H2,1H3,(H4,16,17,18,19,20,21)/p+1/t9-/m1/s1.
What are the key properties of (2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol?
(2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol has a molecular weight of 331.43 g/mol, XLogP of 1.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(8-amino-2-benzylsulfanyl-7H-purin-1-ium-6-yl)amino]propan-1-ol is sourced from PubChem (CID 123949861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).