[(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate

C21H22ClN5O5 — CID 167153298

IUPAC[(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1C[C@@H](OC(C)=O)C(n2cnc3c(NCc4ccccc4)nc(Cl)nc32)O1
InChIInChI=1S/C21H22ClN5O5/c1-12(28)30-10-15-8-16(31-13(2)29)20(32-15)27-11-24-17-18(25-21(22)26-19(17)27)23-9-14-6-4-3-5-7-14/h3-7,11,15-16,20H,8-10H2,1-2H3,(H,23,25,26)/t15?,16-,20?/m1/s1
InChIKeyXLOREQCGCKEILZ-LFDOHDQPSA-N
MW459.89 g/mol
LogP2.87
Rot. Bonds7

About [(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate

[(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 167153298) has the molecular formula C21H22ClN5O5 and a molecular weight of 459.89 g/mol. Its IUPAC name is [(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID167153298
Molecular FormulaC21H22ClN5O5
Molecular Weight459.89 g/mol
Exact Mass459.13
IUPAC Name[(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1C[C@@H](OC(C)=O)C(n2cnc3c(NCc4ccccc4)nc(Cl)nc32)O1
InChIInChI=1S/C21H22ClN5O5/c1-12(28)30-10-15-8-16(31-13(2)29)20(32-15)27-11-24-17-18(25-21(22)26-19(17)27)23-9-14-6-4-3-5-7-14/h3-7,11,15-16,20H,8-10H2,1-2H3,(H,23,25,26)/t15?,16-,20?/m1/s1
InChIKeyXLOREQCGCKEILZ-LFDOHDQPSA-N
XLogP2.87
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 167153092
[(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87409419
[3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
CID 69195945
[3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 174178643
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576
[(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate
CID 101334767
3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid
CID 162667721
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid
CID 158250380
[(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate
CID 174115839
[1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205854
2-benzyl-2-[[(2R,3S,4R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 146282665

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate (CID 167153298) is [(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OCC1C[C@@H](OC(C)=O)C(n2cnc3c(NCc4ccccc4)nc(Cl)nc32)O1.
What is the InChIKey of [(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is XLOREQCGCKEILZ-LFDOHDQPSA-N. The full InChI is InChI=1S/C21H22ClN5O5/c1-12(28)30-10-15-8-16(31-13(2)29)20(32-15)27-11-24-17-18(25-21(22)26-19(17)27)23-9-14-6-4-3-5-7-14/h3-7,11,15-16,20H,8-10H2,1-2H3,(H,23,25,26)/t15?,16-,20?/m1/s1.
What are the key properties of [(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate?
[(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 459.89 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 167153298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).