[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate

C13H17N5O4 — CID 10686148

IUPAC[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C13H17N5O4/c1-2-20-13(19)21-5-8-3-4-9(22-8)18-7-17-10-11(14)15-6-16-12(10)18/h6-9H,2-5H2,1H3,(H2,14,15,16)/t8-,9+/m0/s1
InChIKeyTYGZWPFUCUBJPS-DTWKUNHWSA-N
MW307.31 g/mol
LogP1.26
Rot. Bonds4

About [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate

[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate (PubChem CID 10686148) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate
PubChem CID10686148
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate
SMILESCCOC(=O)OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C13H17N5O4/c1-2-20-13(19)21-5-8-3-4-9(22-8)18-7-17-10-11(14)15-6-16-12(10)18/h6-9H,2-5H2,1H3,(H2,14,15,16)/t8-,9+/m0/s1
InChIKeyTYGZWPFUCUBJPS-DTWKUNHWSA-N
XLogP1.26
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate?
The IUPAC name of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate (CID 10686148) is [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate.
What is the SMILES notation for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate?
The canonical SMILES for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate is CCOC(=O)OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1.
What is the InChIKey of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate?
The InChIKey is TYGZWPFUCUBJPS-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-2-20-13(19)21-5-8-3-4-9(22-8)18-7-17-10-11(14)15-6-16-12(10)18/h6-9H,2-5H2,1H3,(H2,14,15,16)/t8-,9+/m0/s1.
What are the key properties of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate?
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate has a molecular weight of 307.31 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl ethyl carbonate is sourced from PubChem (CID 10686148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).