[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate

C18H20N6O6 — CID 135966825

IUPAC[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate
SMILESC[C@@]1(O)[C@H](O)[C@@H](COC(=O)c2ccccc2N)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C18H20N6O6/c1-18(28)12(25)10(6-29-15(27)8-4-2-3-5-9(8)19)30-16(18)24-7-21-11-13(24)22-17(20)23-14(11)26/h2-5,7,10,12,16,25,28H,6,19H2,1H3,(H3,20,22,23,26)/t10-,12-,16-,18-/m1/s1
InChIKeyOPWUXVZRMTUABA-PQNMDKLMSA-N
MW416.39 g/mol
LogP-0.85
Rot. Bonds4

About [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate (PubChem CID 135966825) has the molecular formula C18H20N6O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate
PubChem CID135966825
Molecular FormulaC18H20N6O6
Molecular Weight416.39 g/mol
Exact Mass416.14
IUPAC Name[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate
SMILESC[C@@]1(O)[C@H](O)[C@@H](COC(=O)c2ccccc2N)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C18H20N6O6/c1-18(28)12(25)10(6-29-15(27)8-4-2-3-5-9(8)19)30-16(18)24-7-21-11-13(24)22-17(20)23-14(11)26/h2-5,7,10,12,16,25,28H,6,19H2,1H3,(H3,20,22,23,26)/t10-,12-,16-,18-/m1/s1
InChIKeyOPWUXVZRMTUABA-PQNMDKLMSA-N
XLogP-0.85
TPSA191.60 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate (CID 135966825) is [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate is C[C@@]1(O)[C@H](O)[C@@H](COC(=O)c2ccccc2N)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate?
The InChIKey is OPWUXVZRMTUABA-PQNMDKLMSA-N. The full InChI is InChI=1S/C18H20N6O6/c1-18(28)12(25)10(6-29-15(27)8-4-2-3-5-9(8)19)30-16(18)24-7-21-11-13(24)22-17(20)23-14(11)26/h2-5,7,10,12,16,25,28H,6,19H2,1H3,(H3,20,22,23,26)/t10-,12-,16-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate?
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate has a molecular weight of 416.39 g/mol, XLogP of -0.85, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-aminobenzoate is sourced from PubChem (CID 135966825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).