methyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate

C13H17N5O4 — CID 101007053

IUPACmethyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(CO)C[C@@H](n2cnc3c(N)ncnc32)C[C@H]1O
InChIInChI=1S/C13H17N5O4/c1-22-12(21)13(4-19)3-7(2-8(13)20)18-6-17-9-10(14)15-5-16-11(9)18/h5-8,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,8+,13-/m0/s1
InChIKeyYWSXLQZUQSFORF-DAROEXNTSA-N
MW307.31 g/mol
LogP-0.74
Rot. Bonds3

About methyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate

methyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate (PubChem CID 101007053) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate
PubChem CID101007053
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Namemethyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(CO)C[C@@H](n2cnc3c(N)ncnc32)C[C@H]1O
InChIInChI=1S/C13H17N5O4/c1-22-12(21)13(4-19)3-7(2-8(13)20)18-6-17-9-10(14)15-5-16-11(9)18/h5-8,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,8+,13-/m0/s1
InChIKeyYWSXLQZUQSFORF-DAROEXNTSA-N
XLogP-0.74
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate (CID 101007053) is methyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate is COC(=O)[C@]1(CO)C[C@@H](n2cnc3c(N)ncnc32)C[C@H]1O.
What is the InChIKey of methyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate?
The InChIKey is YWSXLQZUQSFORF-DAROEXNTSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-22-12(21)13(4-19)3-7(2-8(13)20)18-6-17-9-10(14)15-5-16-11(9)18/h5-8,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,8+,13-/m0/s1.
What are the key properties of methyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate?
methyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate has a molecular weight of 307.31 g/mol, XLogP of -0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-4-(6-aminopurin-9-yl)-2-hydroxy-1-(hydroxymethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 101007053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).