(2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol

C10H9Cl3N4O3 — CID 91036147

IUPAC(2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol
SMILESOC[C@H]1OC(n2c(Cl)nc3nc(Cl)nc-3c2Cl)C[C@@H]1O
InChIInChI=1S/C10H9Cl3N4O3/c11-7-6-8(15-9(12)14-6)16-10(13)17(7)5-1-3(19)4(2-18)20-5/h3-5,18-19H,1-2H2/t3-,4+,5?/m0/s1
InChIKeyNMICYPMLSGOJKA-PYHARJCCSA-N
MW339.57 g/mol
LogP1.38
Rot. Bonds2

About (2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol

(2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol (PubChem CID 91036147) has the molecular formula C10H9Cl3N4O3 and a molecular weight of 339.57 g/mol. Its IUPAC name is (2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol
PubChem CID91036147
Molecular FormulaC10H9Cl3N4O3
Molecular Weight339.57 g/mol
Exact Mass337.97
IUPAC Name(2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol
SMILESOC[C@H]1OC(n2c(Cl)nc3nc(Cl)nc-3c2Cl)C[C@@H]1O
InChIInChI=1S/C10H9Cl3N4O3/c11-7-6-8(15-9(12)14-6)16-10(13)17(7)5-1-3(19)4(2-18)20-5/h3-5,18-19H,1-2H2/t3-,4+,5?/m0/s1
InChIKeyNMICYPMLSGOJKA-PYHARJCCSA-N
XLogP1.38
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.57
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol?
The IUPAC name of (2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol (CID 91036147) is (2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol?
The canonical SMILES for (2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol is OC[C@H]1OC(n2c(Cl)nc3nc(Cl)nc-3c2Cl)C[C@@H]1O.
What is the InChIKey of (2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol?
The InChIKey is NMICYPMLSGOJKA-PYHARJCCSA-N. The full InChI is InChI=1S/C10H9Cl3N4O3/c11-7-6-8(15-9(12)14-6)16-10(13)17(7)5-1-3(19)4(2-18)20-5/h3-5,18-19H,1-2H2/t3-,4+,5?/m0/s1.
What are the key properties of (2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol?
(2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol has a molecular weight of 339.57 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(hydroxymethyl)-5-(2,6,8-trichloropurin-1-yl)oxolan-3-ol is sourced from PubChem (CID 91036147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).