3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol

C8H11N5O3 — CID 90674753

IUPAC3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol
SMILES[H]/N=c1/c2ncn(CC(O)CO)c2ncn1O
InChIInChI=1S/C8H11N5O3/c9-7-6-8(11-4-13(7)16)12(3-10-6)1-5(15)2-14/h3-5,9,14-16H,1-2H2/b9-7-
InChIKeyURVBPVHFARTPAD-CLFYSBASSA-N
MW225.21 g/mol
LogP-1.70
Rot. Bonds3

About 3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol

3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol (PubChem CID 90674753) has the molecular formula C8H11N5O3 and a molecular weight of 225.21 g/mol. Its IUPAC name is 3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol
PubChem CID90674753
Molecular FormulaC8H11N5O3
Molecular Weight225.21 g/mol
Exact Mass225.09
IUPAC Name3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol
SMILES[H]/N=c1/c2ncn(CC(O)CO)c2ncn1O
InChIInChI=1S/C8H11N5O3/c9-7-6-8(11-4-13(7)16)12(3-10-6)1-5(15)2-14/h3-5,9,14-16H,1-2H2/b9-7-
InChIKeyURVBPVHFARTPAD-CLFYSBASSA-N
XLogP-1.70
TPSA120.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol?
The IUPAC name of 3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol (CID 90674753) is 3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol.
What is the SMILES notation for 3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol?
The canonical SMILES for 3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol is [H]/N=c1/c2ncn(CC(O)CO)c2ncn1O.
What is the InChIKey of 3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol?
The InChIKey is URVBPVHFARTPAD-CLFYSBASSA-N. The full InChI is InChI=1S/C8H11N5O3/c9-7-6-8(11-4-13(7)16)12(3-10-6)1-5(15)2-14/h3-5,9,14-16H,1-2H2/b9-7-.
What are the key properties of 3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol?
3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol has a molecular weight of 225.21 g/mol, XLogP of -1.70, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-6-iminopurin-9-yl)propane-1,2-diol is sourced from PubChem (CID 90674753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).