[(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate

C21H23N5O6 — CID 135445740

IUPAC[(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C21H23N5O6/c1-11(2)18(28)24-21-23-17-16(19(29)25-21)22-10-26(17)15-8-13(14(9-27)31-15)32-20(30)12-6-4-3-5-7-12/h3-7,10-11,13-15,27H,8-9H2,1-2H3,(H2,23,24,25,28,29)/t13-,14+,15+/m0/s1
InChIKeyLIOWMNSJEHKBBW-RRFJBIMHSA-N
MW441.44 g/mol
LogP1.22
Rot. Bonds6

About [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate

[(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate (PubChem CID 135445740) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate
PubChem CID135445740
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name[(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C21H23N5O6/c1-11(2)18(28)24-21-23-17-16(19(29)25-21)22-10-26(17)15-8-13(14(9-27)31-15)32-20(30)12-6-4-3-5-7-12/h3-7,10-11,13-15,27H,8-9H2,1-2H3,(H2,23,24,25,28,29)/t13-,14+,15+/m0/s1
InChIKeyLIOWMNSJEHKBBW-RRFJBIMHSA-N
XLogP1.22
TPSA148.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate (CID 135445740) is [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate is CC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate?
The InChIKey is LIOWMNSJEHKBBW-RRFJBIMHSA-N. The full InChI is InChI=1S/C21H23N5O6/c1-11(2)18(28)24-21-23-17-16(19(29)25-21)22-10-26(17)15-8-13(14(9-27)31-15)32-20(30)12-6-4-3-5-7-12/h3-7,10-11,13-15,27H,8-9H2,1-2H3,(H2,23,24,25,28,29)/t13-,14+,15+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate?
[(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate has a molecular weight of 441.44 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate is sourced from PubChem (CID 135445740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).