lithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate

C19H25LiN5O4S+ — CID 144707122

IUPAClithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate
SMILESCc1csc(C[n+]2c(OC3CCCC3)[nH]c3c2c(=O)n(CCC[O-])c(=O)n3C)n1.[Li+]
InChIInChI=1S/C19H24N5O4S.Li/c1-12-11-29-14(20-12)10-24-15-16(21-18(24)28-13-6-3-4-7-13)22(2)19(27)23(17(15)26)8-5-9-25;/h11,13H,3-10H2,1-2H3;/q-1;+1/p+1
InChIKeyCGXDEJQKJHYSRL-UHFFFAOYSA-O
MW426.45 g/mol
LogP-2.80
Rot. Bonds7

About lithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate

lithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate (PubChem CID 144707122) has the molecular formula C19H25LiN5O4S+ and a molecular weight of 426.45 g/mol. Its IUPAC name is lithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate.

Molecular Properties

Compound Namelithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate
PubChem CID144707122
Molecular FormulaC19H25LiN5O4S+
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Namelithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate
SMILESCc1csc(C[n+]2c(OC3CCCC3)[nH]c3c2c(=O)n(CCC[O-])c(=O)n3C)n1.[Li+]
InChIInChI=1S/C19H24N5O4S.Li/c1-12-11-29-14(20-12)10-24-15-16(21-18(24)28-13-6-3-4-7-13)22(2)19(27)23(17(15)26)8-5-9-25;/h11,13H,3-10H2,1-2H3;/q-1;+1/p+1
InChIKeyCGXDEJQKJHYSRL-UHFFFAOYSA-O
XLogP-2.80
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 5-2.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate?
The IUPAC name of lithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate (CID 144707122) is lithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate.
What is the SMILES notation for lithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate?
The canonical SMILES for lithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate is Cc1csc(C[n+]2c(OC3CCCC3)[nH]c3c2c(=O)n(CCC[O-])c(=O)n3C)n1.[Li+].
What is the InChIKey of lithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate?
The InChIKey is CGXDEJQKJHYSRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N5O4S.Li/c1-12-11-29-14(20-12)10-24-15-16(21-18(24)28-13-6-3-4-7-13)22(2)19(27)23(17(15)26)8-5-9-25;/h11,13H,3-10H2,1-2H3;/q-1;+1/p+1.
What are the key properties of lithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate?
lithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate has a molecular weight of 426.45 g/mol, XLogP of -2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[8-cyclopentyloxy-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,6-dioxo-9H-purin-7-ium-1-yl]propan-1-olate is sourced from PubChem (CID 144707122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).