[(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate

C14H24N6O5 — CID 97289464

IUPAC[(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@H](CO)OCN1C=N[C@@H]2C(=O)NC(N)=N[C@@H]21
InChIInChI=1S/C14H24N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-11,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9-,10-,11+/m0/s1
InChIKeyWOYMKPDUYXLKCX-XWLWVQCSSA-N
MW356.38 g/mol
LogP-2.67
Rot. Bonds8

About [(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate

[(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 97289464) has the molecular formula C14H24N6O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate
PubChem CID97289464
Molecular FormulaC14H24N6O5
Molecular Weight356.38 g/mol
Exact Mass356.18
IUPAC Name[(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@H](CO)OCN1C=N[C@@H]2C(=O)NC(N)=N[C@@H]21
InChIInChI=1S/C14H24N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-11,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9-,10-,11+/m0/s1
InChIKeyWOYMKPDUYXLKCX-XWLWVQCSSA-N
XLogP-2.67
TPSA164.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 5-2.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate (CID 97289464) is [(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC[C@H](CO)OCN1C=N[C@@H]2C(=O)NC(N)=N[C@@H]21.
What is the InChIKey of [(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is WOYMKPDUYXLKCX-XWLWVQCSSA-N. The full InChI is InChI=1S/C14H24N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-11,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9-,10-,11+/m0/s1.
What are the key properties of [(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate?
[(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 356.38 g/mol, XLogP of -2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 97289464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).