(2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C12H17ClFN5O3 — CID 118595273

IUPAC(2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCC1=NC(N)c2ncn([C@@H]3O[C@@](CO)(CCl)[C@@H](O)[C@H]3F)c2N1
InChIInChI=1S/C12H17ClFN5O3/c1-5-17-9(15)7-10(18-5)19(4-16-7)11-6(14)8(21)12(2-13,3-20)22-11/h4,6,8-9,11,20-21H,2-3,15H2,1H3,(H,17,18)/t6-,8+,9?,11-,12-/m1/s1
InChIKeyDJRPFPLVITWZJX-DWACGNIMSA-N
MW333.75 g/mol
LogP-0.12
Rot. Bonds3

About (2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 118595273) has the molecular formula C12H17ClFN5O3 and a molecular weight of 333.75 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID118595273
Molecular FormulaC12H17ClFN5O3
Molecular Weight333.75 g/mol
Exact Mass333.10
IUPAC Name(2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCC1=NC(N)c2ncn([C@@H]3O[C@@](CO)(CCl)[C@@H](O)[C@H]3F)c2N1
InChIInChI=1S/C12H17ClFN5O3/c1-5-17-9(15)7-10(18-5)19(4-16-7)11-6(14)8(21)12(2-13,3-20)22-11/h4,6,8-9,11,20-21H,2-3,15H2,1H3,(H,17,18)/t6-,8+,9?,11-,12-/m1/s1
InChIKeyDJRPFPLVITWZJX-DWACGNIMSA-N
XLogP-0.12
TPSA117.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 118595273) is (2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is CC1=NC(N)c2ncn([C@@H]3O[C@@](CO)(CCl)[C@@H](O)[C@H]3F)c2N1.
What is the InChIKey of (2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is DJRPFPLVITWZJX-DWACGNIMSA-N. The full InChI is InChI=1S/C12H17ClFN5O3/c1-5-17-9(15)7-10(18-5)19(4-16-7)11-6(14)8(21)12(2-13,3-20)22-11/h4,6,8-9,11,20-21H,2-3,15H2,1H3,(H,17,18)/t6-,8+,9?,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 333.75 g/mol, XLogP of -0.12, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-2-(chloromethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 118595273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).