[4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane

C33H45N8O7P3 — CID 123923091

IUPAC[4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane
SMILESCC.CC.CCCCOc1ccc(C(=O)Oc2ccc(COc3nc(N)nc4c3ncn4C3CC(O)C(CPPP=O)O3)cc2)c(CN=[N+]=[N-])c1
InChIInChI=1S/C29H33N8O7P3.2C2H6/c1-2-3-10-41-20-8-9-21(18(11-20)13-33-36-31)28(39)43-19-6-4-17(5-7-19)14-42-27-25-26(34-29(30)35-27)37(16-32-25)24-12-22(38)23(44-24)15-45-47-46-40;2*1-2/h4-9,11,16,22-24,38,45,47H,2-3,10,12-15H2,1H3,(H2,30,34,35);2*1-2H3
InChIKeyISJRDKKVRKYYLC-UHFFFAOYSA-N
MW758.69 g/mol
LogP8.38
Rot. Bonds16

About [4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane

[4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane (PubChem CID 123923091) has the molecular formula C33H45N8O7P3 and a molecular weight of 758.69 g/mol. Its IUPAC name is [4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane.

Molecular Properties

Compound Name[4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane
PubChem CID123923091
Molecular FormulaC33H45N8O7P3
Molecular Weight758.69 g/mol
Exact Mass758.26
IUPAC Name[4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane
SMILESCC.CC.CCCCOc1ccc(C(=O)Oc2ccc(COc3nc(N)nc4c3ncn4C3CC(O)C(CPPP=O)O3)cc2)c(CN=[N+]=[N-])c1
InChIInChI=1S/C29H33N8O7P3.2C2H6/c1-2-3-10-41-20-8-9-21(18(11-20)13-33-36-31)28(39)43-19-6-4-17(5-7-19)14-42-27-25-26(34-29(30)35-27)37(16-32-25)24-12-22(38)23(44-24)15-45-47-46-40;2*1-2/h4-9,11,16,22-24,38,45,47H,2-3,10,12-15H2,1H3,(H2,30,34,35);2*1-2H3
InChIKeyISJRDKKVRKYYLC-UHFFFAOYSA-N
XLogP8.38
TPSA209.67 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.69
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane with MolForge

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Related Compounds

5-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]-2-azido-N-methylbenzamide
CID 58214277
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
[(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
butyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate
CID 90299939
[[5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 85319660
N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide
CID 10673300
[2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate
CID 139631709
[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 10145997
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 101090046
methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 70914550

Frequently Asked Questions

What is the IUPAC name of [4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane?
The IUPAC name of [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) is [4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane.
What is the SMILES notation for [4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane?
The canonical SMILES for [4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane is CC.CC.CCCCOc1ccc(C(=O)Oc2ccc(COc3nc(N)nc4c3ncn4C3CC(O)C(CPPP=O)O3)cc2)c(CN=[N+]=[N-])c1.
What is the InChIKey of [4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane?
The InChIKey is ISJRDKKVRKYYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N8O7P3.2C2H6/c1-2-3-10-41-20-8-9-21(18(11-20)13-33-36-31)28(39)43-19-6-4-17(5-7-19)14-42-27-25-26(34-29(30)35-27)37(16-32-25)24-12-22(38)23(44-24)15-45-47-46-40;2*1-2/h4-9,11,16,22-24,38,45,47H,2-3,10,12-15H2,1H3,(H2,30,34,35);2*1-2H3.
What are the key properties of [4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane?
[4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane has a molecular weight of 758.69 g/mol, XLogP of 8.38, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-amino-9-[4-hydroxy-5-[(2-phosphorosodiphosphanyl)methyl]oxolan-2-yl]purin-6-yl]oxymethyl]phenyl] 2-(azidomethyl)-4-butoxybenzoate;ethane is sourced from PubChem (CID 123923091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).