N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide

C19H22N6O5 — CID 10693105

IUPACN-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)CCOc2ccccc2)[C@H]1O
InChIInChI=1S/C19H22N6O5/c20-17-15-18(22-9-21-17)25(10-23-15)19-16(28)14(12(8-26)30-19)24-13(27)6-7-29-11-4-2-1-3-5-11/h1-5,9-10,12,14,16,19,26,28H,6-8H2,(H,24,27)(H2,20,21,22)/t12-,14+,16-,19-/m1/s1
InChIKeyQXPOGTMWDQVRLZ-MGPHVCOZSA-N
MW414.42 g/mol
LogP-0.39
Rot. Bonds7

About N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide

N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide (PubChem CID 10693105) has the molecular formula C19H22N6O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide
PubChem CID10693105
Molecular FormulaC19H22N6O5
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC NameN-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)CCOc2ccccc2)[C@H]1O
InChIInChI=1S/C19H22N6O5/c20-17-15-18(22-9-21-17)25(10-23-15)19-16(28)14(12(8-26)30-19)24-13(27)6-7-29-11-4-2-1-3-5-11/h1-5,9-10,12,14,16,19,26,28H,6-8H2,(H,24,27)(H2,20,21,22)/t12-,14+,16-,19-/m1/s1
InChIKeyQXPOGTMWDQVRLZ-MGPHVCOZSA-N
XLogP-0.39
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 10000074
(2S)-2-amino-N-[(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 131876900
2-amino-N-[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanamide
CID 126489225
(2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 102086048
2-amino-N-[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-fluoropentanamide
CID 126489267
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 134457085
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
aminophosphonic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67178722

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide?
The IUPAC name of N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide (CID 10693105) is N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)CCOc2ccccc2)[C@H]1O.
What is the InChIKey of N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide?
The InChIKey is QXPOGTMWDQVRLZ-MGPHVCOZSA-N. The full InChI is InChI=1S/C19H22N6O5/c20-17-15-18(22-9-21-17)25(10-23-15)19-16(28)14(12(8-26)30-19)24-13(27)6-7-29-11-4-2-1-3-5-11/h1-5,9-10,12,14,16,19,26,28H,6-8H2,(H,24,27)(H2,20,21,22)/t12-,14+,16-,19-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide?
N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide has a molecular weight of 414.42 g/mol, XLogP of -0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide is sourced from PubChem (CID 10693105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).