N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide

C19H21N5O7 — CID 175676581

IUPACN-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)COc3ccccc3)nc21
InChIInChI=1S/C19H21N5O7/c1-29-15-14(27)11(7-25)31-18(15)24-9-20-13-16(24)22-19(23-17(13)28)21-12(26)8-30-10-5-3-2-4-6-10/h2-6,9,11,14-15,18,25,27H,7-8H2,1H3,(H2,21,22,23,26,28)/t11-,14-,15-,18-/m1/s1
InChIKeyUXLFSIWMSYZMQK-XKLVTHTNSA-N
MW431.41 g/mol
LogP-0.60
Rot. Bonds7

About N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide

N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide (PubChem CID 175676581) has the molecular formula C19H21N5O7 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
PubChem CID175676581
Molecular FormulaC19H21N5O7
Molecular Weight431.41 g/mol
Exact Mass431.14
IUPAC NameN-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)COc3ccccc3)nc21
InChIInChI=1S/C19H21N5O7/c1-29-15-14(27)11(7-25)31-18(15)24-9-20-13-16(24)22-19(23-17(13)28)21-12(26)8-30-10-5-3-2-4-6-10/h2-6,9,11,14-15,18,25,27H,7-8H2,1H3,(H2,21,22,23,26,28)/t11-,14-,15-,18-/m1/s1
InChIKeyUXLFSIWMSYZMQK-XKLVTHTNSA-N
XLogP-0.60
TPSA160.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
CID 135422863
N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
CID 137161132
N-[9-[(2R,3R,4S,5R)-4-(azidomethyl)-3-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 135407898
N-[9-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137263780
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 155888907
[(3R,5R)-5-[2-[[2-(4-butylphenoxy)acetyl]amino]-6-oxo-1H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-phenoxyacetate
CID 174006300
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170333968
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 136702798
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
[6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea
CID 135457385
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136710870
9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136716934

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide (CID 175676581) is N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)COc3ccccc3)nc21.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide?
The InChIKey is UXLFSIWMSYZMQK-XKLVTHTNSA-N. The full InChI is InChI=1S/C19H21N5O7/c1-29-15-14(27)11(7-25)31-18(15)24-9-20-13-16(24)22-19(23-17(13)28)21-12(26)8-30-10-5-3-2-4-6-10/h2-6,9,11,14-15,18,25,27H,7-8H2,1H3,(H2,21,22,23,26,28)/t11-,14-,15-,18-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide?
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide has a molecular weight of 431.41 g/mol, XLogP of -0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 175676581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).