2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol

C16H18N6O5 — CID 78302078

IUPAC2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol
SMILESOCC1OC(n2cnc3c(NCc4ccc(O)cn4)ncnc32)C(O)C1O
InChIInChI=1S/C16H18N6O5/c23-5-10-12(25)13(26)16(27-10)22-7-21-11-14(19-6-20-15(11)22)18-3-8-1-2-9(24)4-17-8/h1-2,4,6-7,10,12-13,16,23-26H,3,5H2,(H,18,19,20)
InChIKeyIRZNDKKKFMEHTG-UHFFFAOYSA-N
MW374.36 g/mol
LogP-0.85
Rot. Bonds5

About 2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol

2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 78302078) has the molecular formula C16H18N6O5 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID78302078
Molecular FormulaC16H18N6O5
Molecular Weight374.36 g/mol
Exact Mass374.13
IUPAC Name2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol
SMILESOCC1OC(n2cnc3c(NCc4ccc(O)cn4)ncnc32)C(O)C1O
InChIInChI=1S/C16H18N6O5/c23-5-10-12(25)13(26)16(27-10)22-7-21-11-14(19-6-20-15(11)22)18-3-8-1-2-9(24)4-17-8/h1-2,4,6-7,10,12-13,16,23-26H,3,5H2,(H,18,19,20)
InChIKeyIRZNDKKKFMEHTG-UHFFFAOYSA-N
XLogP-0.85
TPSA158.67 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol (CID 78302078) is 2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol is OCC1OC(n2cnc3c(NCc4ccc(O)cn4)ncnc32)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is IRZNDKKKFMEHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O5/c23-5-10-12(25)13(26)16(27-10)22-7-21-11-14(19-6-20-15(11)22)18-3-8-1-2-9(24)4-17-8/h1-2,4,6-7,10,12-13,16,23-26H,3,5H2,(H,18,19,20).
What are the key properties of 2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol?
2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 374.36 g/mol, XLogP of -0.85, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[6-[(5-hydroxy-2-pyridinyl)methylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 78302078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).