methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate

C12H15N5O6 — CID 70580539

IUPACmethyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
SMILESCOC(=O)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C12H15N5O6/c1-22-12(21)10-16-5-8(13)14-3-15-9(5)17(10)11-7(20)6(19)4(2-18)23-11/h3-4,6-7,11,18-20H,2H2,1H3,(H2,13,14,15)/t4-,6?,7?,11-/m1/s1
InChIKeyCVXOUHCXCVDJHN-HUDLFVLYSA-N
MW325.28 g/mol
LogP-2.19
Rot. Bonds3

About methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate

methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate (PubChem CID 70580539) has the molecular formula C12H15N5O6 and a molecular weight of 325.28 g/mol. Its IUPAC name is methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
PubChem CID70580539
Molecular FormulaC12H15N5O6
Molecular Weight325.28 g/mol
Exact Mass325.10
IUPAC Namemethyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
SMILESCOC(=O)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C12H15N5O6/c1-22-12(21)10-16-5-8(13)14-3-15-9(5)17(10)11-7(20)6(19)4(2-18)23-11/h3-4,6-7,11,18-20H,2H2,1H3,(H2,13,14,15)/t4-,6?,7?,11-/m1/s1
InChIKeyCVXOUHCXCVDJHN-HUDLFVLYSA-N
XLogP-2.19
TPSA165.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.28
LogP ≤ 5-2.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate with MolForge

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Related Compounds

(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2S,3S,4R,5S)-2-[6-amino-8-(2-methylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 2815807
(2R,3R,4S,5R)-2-[6-amino-8-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518
2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155887026
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008
(2R,3R,4S,5R)-2-[6-amino-8-[(4-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737955
methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate
CID 122389250
(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560
(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70037418

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate?
The IUPAC name of methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate (CID 70580539) is methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate.
What is the SMILES notation for methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate?
The canonical SMILES for methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate is COC(=O)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)C(O)C1O.
What is the InChIKey of methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate?
The InChIKey is CVXOUHCXCVDJHN-HUDLFVLYSA-N. The full InChI is InChI=1S/C12H15N5O6/c1-22-12(21)10-16-5-8(13)14-3-15-9(5)17(10)11-7(20)6(19)4(2-18)23-11/h3-4,6-7,11,18-20H,2H2,1H3,(H2,13,14,15)/t4-,6?,7?,11-/m1/s1.
What are the key properties of methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate?
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate has a molecular weight of 325.28 g/mol, XLogP of -2.19, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate is sourced from PubChem (CID 70580539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).