[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate

C24H27N9O9 — CID 135466983

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCOc1ccc(NC(=O)N/N=N/c2nc(N)c3ncn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c3n2)cc1
InChIInChI=1S/C24H27N9O9/c1-11(34)39-9-16-18(40-12(2)35)19(41-13(3)36)22(42-16)33-10-26-17-20(25)28-23(29-21(17)33)30-32-31-24(37)27-14-5-7-15(38-4)8-6-14/h5-8,10,16,18-19,22H,9H2,1-4H3,(H4,25,27,28,29,30,31,37)/t16-,18-,19-,22-/m1/s1
InChIKeyUGWZONCVFOSSBD-WGQQHEPDSA-N
MW585.53 g/mol
LogP1.56
Rot. Bonds9

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 135466983) has the molecular formula C24H27N9O9 and a molecular weight of 585.53 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID135466983
Molecular FormulaC24H27N9O9
Molecular Weight585.53 g/mol
Exact Mass585.19
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCOc1ccc(NC(=O)N/N=N/c2nc(N)c3ncn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c3n2)cc1
InChIInChI=1S/C24H27N9O9/c1-11(34)39-9-16-18(40-12(2)35)19(41-13(3)36)22(42-16)33-10-26-17-20(25)28-23(29-21(17)33)30-32-31-24(37)27-14-5-7-15(38-4)8-6-14/h5-8,10,16,18-19,22H,9H2,1-4H3,(H4,25,27,28,29,30,31,37)/t16-,18-,19-,22-/m1/s1
InChIKeyUGWZONCVFOSSBD-WGQQHEPDSA-N
XLogP1.56
TPSA232.83 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.53
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-anilino-2-[(E)-(carbamoylamino)diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate
CID 135404164
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 89143012
[(2R,5R)-3,4-diacetyloxy-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 158778735
ethyl 5-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylate
CID 68851019
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 15476653

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate (CID 135466983) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate is COc1ccc(NC(=O)N/N=N/c2nc(N)c3ncn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)c3n2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is UGWZONCVFOSSBD-WGQQHEPDSA-N. The full InChI is InChI=1S/C24H27N9O9/c1-11(34)39-9-16-18(40-12(2)35)19(41-13(3)36)22(42-16)33-10-26-17-20(25)28-23(29-21(17)33)30-32-31-24(37)27-14-5-7-15(38-4)8-6-14/h5-8,10,16,18-19,22H,9H2,1-4H3,(H4,25,27,28,29,30,31,37)/t16-,18-,19-,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 585.53 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-2-[(E)-[(4-methoxyphenyl)carbamoylamino]diazenyl]purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 135466983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).