[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate

C14H16ClN5O5 — CID 87601224

IUPAC[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](n2cnc3c(Cl)nc(N)nc32)C[C@@H]1OC(C)=O
InChIInChI=1S/C14H16ClN5O5/c1-6(21)23-4-9-8(24-7(2)22)3-10(25-9)20-5-17-11-12(15)18-14(16)19-13(11)20/h5,8-10H,3-4H2,1-2H3,(H2,16,18,19)/t8-,9+,10-/m0/s1
InChIKeyKMAOKSXABOUEOX-AEJSXWLSSA-N
MW369.77 g/mol
LogP0.84
Rot. Bonds4

About [(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate

[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 87601224) has the molecular formula C14H16ClN5O5 and a molecular weight of 369.77 g/mol. Its IUPAC name is [(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID87601224
Molecular FormulaC14H16ClN5O5
Molecular Weight369.77 g/mol
Exact Mass369.08
IUPAC Name[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](n2cnc3c(Cl)nc(N)nc32)C[C@@H]1OC(C)=O
InChIInChI=1S/C14H16ClN5O5/c1-6(21)23-4-9-8(24-7(2)22)3-10(25-9)20-5-17-11-12(15)18-14(16)19-13(11)20/h5,8-10H,3-4H2,1-2H3,(H2,16,18,19)/t8-,9+,10-/m0/s1
InChIKeyKMAOKSXABOUEOX-AEJSXWLSSA-N
XLogP0.84
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.77
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate (CID 87601224) is [(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](n2cnc3c(Cl)nc(N)nc32)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is KMAOKSXABOUEOX-AEJSXWLSSA-N. The full InChI is InChI=1S/C14H16ClN5O5/c1-6(21)23-4-9-8(24-7(2)22)3-10(25-9)20-5-17-11-12(15)18-14(16)19-13(11)20/h5,8-10H,3-4H2,1-2H3,(H2,16,18,19)/t8-,9+,10-/m0/s1.
What are the key properties of [(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate?
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 369.77 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 87601224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).