(2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol

C11H14N4O3 — CID 46936775

IUPAC(2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol
SMILESCc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1
InChIInChI=1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9-/m1/s1
InChIKeySJXRKKYXNZWKDB-HRDYMLBCSA-N
MW250.26 g/mol
LogP-0.22
Rot. Bonds2

About (2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol

(2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol (PubChem CID 46936775) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is (2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol
PubChem CID46936775
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name(2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol
SMILESCc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1
InChIInChI=1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9-/m1/s1
InChIKeySJXRKKYXNZWKDB-HRDYMLBCSA-N
XLogP-0.22
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol?
The IUPAC name of (2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol (CID 46936775) is (2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol?
The canonical SMILES for (2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol is Cc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1.
What is the InChIKey of (2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol?
The InChIKey is SJXRKKYXNZWKDB-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9-/m1/s1.
What are the key properties of (2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol?
(2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol has a molecular weight of 250.26 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol is sourced from PubChem (CID 46936775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).