5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide

C19H22N9O5P3 — CID 58214277

IUPAC5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide
SMILESCNC(=O)c1cc(COc2nc(N)nc3c2ncn3C2CC(O)C(CPPP=O)O2)ccc1N=[N+]=[N-]
InChIInChI=1S/C19H22N9O5P3/c1-22-17(30)10-4-9(2-3-11(10)26-27-21)6-32-18-15-16(24-19(20)25-18)28(8-23-15)14-5-12(29)13(33-14)7-34-36-35-31/h2-4,8,12-14,29,34,36H,5-7H2,1H3,(H,22,30)(H2,20,24,25)
InChIKeyKBUINWHZORFUCF-UHFFFAOYSA-N
MW549.37 g/mol
LogP3.42
Rot. Bonds10

About 5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide

5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide (PubChem CID 58214277) has the molecular formula C19H22N9O5P3 and a molecular weight of 549.37 g/mol. Its IUPAC name is 5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide.

Molecular Properties

Compound Name5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide
PubChem CID58214277
Molecular FormulaC19H22N9O5P3
Molecular Weight549.37 g/mol
Exact Mass549.10
IUPAC Name5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide
SMILESCNC(=O)c1cc(COc2nc(N)nc3c2ncn3C2CC(O)C(CPPP=O)O2)ccc1N=[N+]=[N-]
InChIInChI=1S/C19H22N9O5P3/c1-22-17(30)10-4-9(2-3-11(10)26-27-21)6-32-18-15-16(24-19(20)25-18)28(8-23-15)14-5-12(29)13(33-14)7-34-36-35-31/h2-4,8,12-14,29,34,36H,5-7H2,1H3,(H,22,30)(H2,20,24,25)
InChIKeyKBUINWHZORFUCF-UHFFFAOYSA-N
XLogP3.42
TPSA203.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.37
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane
CID 123923091
[(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348508
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one
CID 166679511
[[5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 85319660
[2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
CID 15540001
(2R,3S,5R)-5-(6-amino-2-azidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 510979
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 10145997
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide
CID 10673300
[5-[2-amino-6-(dimethylamino)purin-9-yl]-3-azidooxolan-2-yl]methanol
CID 19875293

Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide?
The IUPAC name of 5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide (CID 58214277) is 5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide.
What is the SMILES notation for 5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide?
The canonical SMILES for 5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide is CNC(=O)c1cc(COc2nc(N)nc3c2ncn3C2CC(O)C(CPPP=O)O2)ccc1N=[N+]=[N-].
What is the InChIKey of 5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide?
The InChIKey is KBUINWHZORFUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N9O5P3/c1-22-17(30)10-4-9(2-3-11(10)26-27-21)6-32-18-15-16(24-19(20)25-18)28(8-23-15)14-5-12(29)13(33-14)7-34-36-35-31/h2-4,8,12-14,29,34,36H,5-7H2,1H3,(H,22,30)(H2,20,24,25).
What are the key properties of 5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide?
5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide has a molecular weight of 549.37 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide is sourced from PubChem (CID 58214277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).