[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate

C33H31N5O6 — CID 153285900

IUPAC[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
SMILESCC(=O)OC1[C@@H](CO)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H]1OC(C)=O
InChIInChI=1S/C33H31N5O6/c1-21(40)42-28-26(18-39)44-32(29(28)43-22(2)41)38-20-36-27-30(34-19-35-31(27)38)37-33(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,19-20,26,28-29,32,39H,18H2,1-2H3,(H,34,35,37)/t26-,28?,29+,32-/m1/s1
InChIKeyFPYIXJTTZQVQKM-NUVXJVDYSA-N
MW593.64 g/mol
LogP3.98
Rot. Bonds9

About [(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate

[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate (PubChem CID 153285900) has the molecular formula C33H31N5O6 and a molecular weight of 593.64 g/mol. Its IUPAC name is [(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
PubChem CID153285900
Molecular FormulaC33H31N5O6
Molecular Weight593.64 g/mol
Exact Mass593.23
IUPAC Name[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
SMILESCC(=O)OC1[C@@H](CO)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H]1OC(C)=O
InChIInChI=1S/C33H31N5O6/c1-21(40)42-28-26(18-39)44-32(29(28)43-22(2)41)38-20-36-27-30(34-19-35-31(27)38)37-33(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,19-20,26,28-29,32,39H,18H2,1-2H3,(H,34,35,37)/t26-,28?,29+,32-/m1/s1
InChIKeyFPYIXJTTZQVQKM-NUVXJVDYSA-N
XLogP3.98
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(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,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 102187641
[(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 153285987
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate
CID 57153738
2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid
CID 172710212
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine;[(2R,3S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methanol;methane
CID 163747444
[(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
CID 176613254
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,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate (CID 153285900) is [(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate is CC(=O)OC1[C@@H](CO)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate?
The InChIKey is FPYIXJTTZQVQKM-NUVXJVDYSA-N. The full InChI is InChI=1S/C33H31N5O6/c1-21(40)42-28-26(18-39)44-32(29(28)43-22(2)41)38-20-36-27-30(34-19-35-31(27)38)37-33(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,19-20,26,28-29,32,39H,18H2,1-2H3,(H,34,35,37)/t26-,28?,29+,32-/m1/s1.
What are the key properties of [(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate?
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 593.64 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 153285900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).