[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate

C38H39N5O7 — CID 102187641

IUPAC[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C38H39N5O7/c1-4-29(44)47-22-28-33(49-30(45)5-2)34(50-31(46)6-3)37(48-28)43-24-41-32-35(39-23-40-36(32)43)42-38(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,23-24,28,33-34,37H,4-6,22H2,1-3H3,(H,39,40,42)/t28-,33-,34-,37-/m1/s1
InChIKeyUAQPMDYKWPRJMU-RJZNYRSSSA-N
MW677.76 g/mol
LogP5.72
Rot. Bonds13

About [(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate

[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate (PubChem CID 102187641) has the molecular formula C38H39N5O7 and a molecular weight of 677.76 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
PubChem CID102187641
Molecular FormulaC38H39N5O7
Molecular Weight677.76 g/mol
Exact Mass677.28
IUPAC Name[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C38H39N5O7/c1-4-29(44)47-22-28-33(49-30(45)5-2)34(50-31(46)6-3)37(48-28)43-24-41-32-35(39-23-40-36(32)43)42-38(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,23-24,28,33-34,37H,4-6,22H2,1-3H3,(H,39,40,42)/t28-,33-,34-,37-/m1/s1
InChIKeyUAQPMDYKWPRJMU-RJZNYRSSSA-N
XLogP5.72
TPSA143.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.76
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900
[5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 53462433
[(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 153285987
[(2R,4S,5R)-4-acetyloxy-2-[[2-cyanoethoxy(methyl)phosphanyl]oxymethyl]-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 174156874
[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
CID 15115674
2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid
CID 172710212
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol
CID 23257034
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 10908507
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate (CID 102187641) is [(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate is CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate?
The InChIKey is UAQPMDYKWPRJMU-RJZNYRSSSA-N. The full InChI is InChI=1S/C38H39N5O7/c1-4-29(44)47-22-28-33(49-30(45)5-2)34(50-31(46)6-3)37(48-28)43-24-41-32-35(39-23-40-36(32)43)42-38(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,23-24,28,33-34,37H,4-6,22H2,1-3H3,(H,39,40,42)/t28-,33-,34-,37-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate?
[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate has a molecular weight of 677.76 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate is sourced from PubChem (CID 102187641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).