[(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate

C31H30N6O10 — CID 11802340

IUPAC[(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate
SMILES[2H][C@@]1(n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(C)=O)nc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C31H30N6O10/c1-17(38)33-30-34-27-24(28(35-30)47-31(42)37(21-11-7-5-8-12-21)22-13-9-6-10-14-22)32-16-36(27)29-26(45-20(4)41)25(44-19(3)40)23(46-29)15-43-18(2)39/h5-14,16,23,25-26,29H,15H2,1-4H3,(H,33,34,35,38)/t23-,25-,26-,29-/m1/s1/i29D
InChIKeyXSSWDMURTPAIDU-BRGHDETJSA-N
MW647.62 g/mol
LogP3.45
Rot. Bonds9

About [(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate (PubChem CID 11802340) has the molecular formula C31H30N6O10 and a molecular weight of 647.62 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate
PubChem CID11802340
Molecular FormulaC31H30N6O10
Molecular Weight647.62 g/mol
Exact Mass647.21
IUPAC Name[(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate
SMILES[2H][C@@]1(n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(C)=O)nc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C31H30N6O10/c1-17(38)33-30-34-27-24(28(35-30)47-31(42)37(21-11-7-5-8-12-21)22-13-9-6-10-14-22)32-16-36(27)29-26(45-20(4)41)25(44-19(3)40)23(46-29)15-43-18(2)39/h5-14,16,23,25-26,29H,15H2,1-4H3,(H,33,34,35,38)/t23-,25-,26-,29-/m1/s1/i29D
InChIKeyXSSWDMURTPAIDU-BRGHDETJSA-N
XLogP3.45
TPSA190.37 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.62
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 10629573
[(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate
CID 170315435
[(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 15546265
[2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate
CID 11607084
[(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate
CID 11445830
[(2R,3R,4R,5R)-5-[6-acetamido-2-(diphenylcarbamoyloxy)purin-9-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 134929688
[(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate
CID 59795740
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate
CID 165030118
[(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 11656694
[9-[(2R,3S,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 167641246
[9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 157460896
[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 4979330

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate (CID 11802340) is [(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate is [2H][C@@]1(n2cnc3c(OC(=O)N(c4ccccc4)c4ccccc4)nc(NC(C)=O)nc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate?
The InChIKey is XSSWDMURTPAIDU-BRGHDETJSA-N. The full InChI is InChI=1S/C31H30N6O10/c1-17(38)33-30-34-27-24(28(35-30)47-31(42)37(21-11-7-5-8-12-21)22-13-9-6-10-14-22)32-16-36(27)29-26(45-20(4)41)25(44-19(3)40)23(46-29)15-43-18(2)39/h5-14,16,23,25-26,29H,15H2,1-4H3,(H,33,34,35,38)/t23-,25-,26-,29-/m1/s1/i29D.
What are the key properties of [(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate has a molecular weight of 647.62 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate is sourced from PubChem (CID 11802340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).