(2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C13H20N6O4 — CID 101029608

IUPAC(2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCN(CC)c1nnnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H20N6O4/c1-3-18(4-2)11-8-12(16-17-15-11)19(6-14-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-22H,3-5H2,1-2H3/t7-,9-,10-,13-/m1/s1
InChIKeySXRPXSKGQOXCOW-QYVSTXNMSA-N
MW324.34 g/mol
LogP-1.32
Rot. Bonds5

About (2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 101029608) has the molecular formula C13H20N6O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID101029608
Molecular FormulaC13H20N6O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name(2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCN(CC)c1nnnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H20N6O4/c1-3-18(4-2)11-8-12(16-17-15-11)19(6-14-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-22H,3-5H2,1-2H3/t7-,9-,10-,13-/m1/s1
InChIKeySXRPXSKGQOXCOW-QYVSTXNMSA-N
XLogP-1.32
TPSA129.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,4R,5R)-2-[6-[ethyl(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267800
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
2-[6-(dimethylamino)-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162889192
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-hydroxypropan-2-yl(methyl)amino]purin-9-yl]oxolane-3,4-diol
CID 166199228
(2R,3R,4S,5R)-2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 53245295
2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75988907
2-[6-[2-hydroxyethyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71342091
(2R,3R,4S,5R)-2-[6-[bis(3-methylbutyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034982
(3R,4S,5R)-2-[6-[bis(3-methylbutyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10112069
tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11850712
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-propylpurin-9-yl)oxolane-3,4-diol
CID 57398955
(2R,3S,4S,5R)-2-(6-aminosulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14503090

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 101029608) is (2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCN(CC)c1nnnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is SXRPXSKGQOXCOW-QYVSTXNMSA-N. The full InChI is InChI=1S/C13H20N6O4/c1-3-18(4-2)11-8-12(16-17-15-11)19(6-14-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-22H,3-5H2,1-2H3/t7-,9-,10-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 324.34 g/mol, XLogP of -1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-(diethylamino)imidazo[4,5-d]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 101029608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).