2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C17H24N4O9 — CID 85070116

IUPAC2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ncnc2c(C3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C3O)c[nH]c12
InChIInChI=1S/C17H24N4O9/c18-16-9-8(20-4-21-16)5(1-19-9)15-13(26)11(24)7(29-15)3-28-17-14(27)12(25)10(23)6(2-22)30-17/h1,4,6-7,10-15,17,19,22-27H,2-3H2,(H2,18,20,21)
InChIKeyZBWKMGYXSSNTGX-UHFFFAOYSA-N
MW428.40 g/mol
LogP-3.48
Rot. Bonds5

About 2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 85070116) has the molecular formula C17H24N4O9 and a molecular weight of 428.40 g/mol. Its IUPAC name is 2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID85070116
Molecular FormulaC17H24N4O9
Molecular Weight428.40 g/mol
Exact Mass428.15
IUPAC Name2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ncnc2c(C3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C3O)c[nH]c12
InChIInChI=1S/C17H24N4O9/c18-16-9-8(20-4-21-16)5(1-19-9)15-13(26)11(24)7(29-15)3-28-17-14(27)12(25)10(23)6(2-22)30-17/h1,4,6-7,10-15,17,19,22-27H,2-3H2,(H2,18,20,21)
InChIKeyZBWKMGYXSSNTGX-UHFFFAOYSA-N
XLogP-3.48
TPSA216.66 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500428.40
LogP ≤ 5-3.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 85070116) is 2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1ncnc2c(C3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C3O)c[nH]c12.
What is the InChIKey of 2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZBWKMGYXSSNTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O9/c18-16-9-8(20-4-21-16)5(1-19-9)15-13(26)11(24)7(29-15)3-28-17-14(27)12(25)10(23)6(2-22)30-17/h1,4,6-7,10-15,17,19,22-27H,2-3H2,(H2,18,20,21).
What are the key properties of 2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 428.40 g/mol, XLogP of -3.48, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 85070116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).