(4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol

C12H18N6O4 — CID 90346189

IUPAC(4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
SMILESCOC[C@H]1OC(n2cnc3c(N)nc(N)nc32)C(O)[C@H]1OC
InChIInChI=1S/C12H18N6O4/c1-20-3-5-8(21-2)7(19)11(22-5)18-4-15-6-9(13)16-12(14)17-10(6)18/h4-5,7-8,11,19H,3H2,1-2H3,(H4,13,14,16,17)/t5-,7?,8+,11?/m1/s1
InChIKeyLLZCBFLDOCKCBG-VJOZSRMRSA-N
MW310.31 g/mol
LogP-1.09
Rot. Bonds4

About (4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol

(4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol (PubChem CID 90346189) has the molecular formula C12H18N6O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
PubChem CID90346189
Molecular FormulaC12H18N6O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name(4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
SMILESCOC[C@H]1OC(n2cnc3c(N)nc(N)nc32)C(O)[C@H]1OC
InChIInChI=1S/C12H18N6O4/c1-20-3-5-8(21-2)7(19)11(22-5)18-4-15-6-9(13)16-12(14)17-10(6)18/h4-5,7-8,11,19H,3H2,1-2H3,(H4,13,14,16,17)/t5-,7?,8+,11?/m1/s1
InChIKeyLLZCBFLDOCKCBG-VJOZSRMRSA-N
XLogP-1.09
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 67642663
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 58319615
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
5-(6-aminopurin-9-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-ol
CID 19076332
(2R,3R,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 11674273
9-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 56634843
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)-4-pentoxyoxolan-3-ol
CID 91126987
[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
CID 177366134
(2R,3R,4S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14806024
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 155792881
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol
CID 131863288

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol?
The IUPAC name of (4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol (CID 90346189) is (4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol.
What is the SMILES notation for (4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol?
The canonical SMILES for (4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol is COC[C@H]1OC(n2cnc3c(N)nc(N)nc32)C(O)[C@H]1OC.
What is the InChIKey of (4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol?
The InChIKey is LLZCBFLDOCKCBG-VJOZSRMRSA-N. The full InChI is InChI=1S/C12H18N6O4/c1-20-3-5-8(21-2)7(19)11(22-5)18-4-15-6-9(13)16-12(14)17-10(6)18/h4-5,7-8,11,19H,3H2,1-2H3,(H4,13,14,16,17)/t5-,7?,8+,11?/m1/s1.
What are the key properties of (4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol?
(4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol has a molecular weight of 310.31 g/mol, XLogP of -1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol is sourced from PubChem (CID 90346189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).