[(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate

C19H21N5O5 — CID 131885196

IUPAC[(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H21N5O5/c1-11(25)28-9-14-15(26)16(27)19(29-14)24-18-13(8-23-24)17(21-10-22-18)20-7-12-5-3-2-4-6-12/h2-6,8,10,14-16,19,26-27H,7,9H2,1H3,(H,20,21,22)/t14-,15-,16-,19-/m1/s1
InChIKeyROWUGBGBZJEZHT-YKTARERQSA-N
MW399.41 g/mol
LogP0.62
Rot. Bonds6

About [(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate (PubChem CID 131885196) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate
PubChem CID131885196
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name[(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H21N5O5/c1-11(25)28-9-14-15(26)16(27)19(29-14)24-18-13(8-23-24)17(21-10-22-18)20-7-12-5-3-2-4-6-12/h2-6,8,10,14-16,19,26-27H,7,9H2,1H3,(H,20,21,22)/t14-,15-,16-,19-/m1/s1
InChIKeyROWUGBGBZJEZHT-YKTARERQSA-N
XLogP0.62
TPSA131.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
[(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 118261046
(2R,3R,4S,5R)-2-[4-[(2-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 22295151
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
[[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205976
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
[(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 163724782
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 171471699
(2R,3R,4S,5R)-2-[8-(aminomethyl)-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 86679048
disodium;[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 131648246
2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 147999168

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate (CID 131885196) is [(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The InChIKey is ROWUGBGBZJEZHT-YKTARERQSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-11(25)28-9-14-15(26)16(27)19(29-14)24-18-13(8-23-24)17(21-10-22-18)20-7-12-5-3-2-4-6-12/h2-6,8,10,14-16,19,26-27H,7,9H2,1H3,(H,20,21,22)/t14-,15-,16-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate has a molecular weight of 399.41 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 131885196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).