2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid

C52H45N5O6 — CID 172710212

IUPAC2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](CC(=O)O)[C@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H45N5O6/c58-45(59)31-42-43(32-46(60)61)50(63-44(42)33-62-52(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41)57-35-55-47-48(53-34-54-49(47)57)56-51(36-19-7-1-8-20-36,37-21-9-2-10-22-37)38-23-11-3-12-24-38/h1-30,34-35,42-44,50H,31-33H2,(H,58,59)(H,60,61)(H,53,54,56)/t42-,43-,44+,50-/m1/s1
InChIKeyFDLOHCIHKHFWHD-UJVKKVIBSA-N
MW835.96 g/mol
LogP9.32
Rot. Bonds16

About 2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid

2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid (PubChem CID 172710212) has the molecular formula C52H45N5O6 and a molecular weight of 835.96 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid
PubChem CID172710212
Molecular FormulaC52H45N5O6
Molecular Weight835.96 g/mol
Exact Mass835.34
IUPAC Name2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](CC(=O)O)[C@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H45N5O6/c58-45(59)31-42-43(32-46(60)61)50(63-44(42)33-62-52(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41)57-35-55-47-48(53-34-54-49(47)57)56-51(36-19-7-1-8-20-36,37-21-9-2-10-22-37)38-23-11-3-12-24-38/h1-30,34-35,42-44,50H,31-33H2,(H,58,59)(H,60,61)(H,53,54,56)/t42-,43-,44+,50-/m1/s1
InChIKeyFDLOHCIHKHFWHD-UJVKKVIBSA-N
XLogP9.32
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.96
LogP ≤ 59.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2R,3R,4R,5R)-5-[6-(tritylamino)purin-9-yl]-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl]oxyethoxy]ethanol
CID 23257034
N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide
CID 57292552
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900
[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 102187641
(2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 139886209
[(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 153285987
9-[(1S,2R,4R,5S)-4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]purin-6-amine
CID 10278142
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid (CID 172710212) is 2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid is O=C(O)C[C@@H]1[C@@H](CC(=O)O)[C@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccccc4)ncnc32)O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid?
The InChIKey is FDLOHCIHKHFWHD-UJVKKVIBSA-N. The full InChI is InChI=1S/C52H45N5O6/c58-45(59)31-42-43(32-46(60)61)50(63-44(42)33-62-52(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41)57-35-55-47-48(53-34-54-49(47)57)56-51(36-19-7-1-8-20-36,37-21-9-2-10-22-37)38-23-11-3-12-24-38/h1-30,34-35,42-44,50H,31-33H2,(H,58,59)(H,60,61)(H,53,54,56)/t42-,43-,44+,50-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid?
2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid has a molecular weight of 835.96 g/mol, XLogP of 9.32, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R)-4-(carboxymethyl)-5-[6-(tritylamino)purin-9-yl]-2-(trityloxymethyl)oxolan-3-yl]acetic acid is sourced from PubChem (CID 172710212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).