7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one

C15H16N4O9 — CID 90839714

IUPAC7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one
SMILESCc1oc(=O)oc1COc1ncnc2[nH]c(=O)n(C3O[C@H](CO)[C@@H](O)[C@H]3O)c12
InChIInChI=1S/C15H16N4O9/c1-5-7(28-15(24)26-5)3-25-12-8-11(16-4-17-12)18-14(23)19(8)13-10(22)9(21)6(2-20)27-13/h4,6,9-10,13,20-22H,2-3H2,1H3,(H,16,17,18,23)/t6-,9-,10-,13?/m1/s1
InChIKeyYQMMHHQHFICGDJ-RHYXXNLNSA-N
MW396.31 g/mol
LogP-1.84
Rot. Bonds5

About 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one

7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one (PubChem CID 90839714) has the molecular formula C15H16N4O9 and a molecular weight of 396.31 g/mol. Its IUPAC name is 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one.

Molecular Properties

Compound Name7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one
PubChem CID90839714
Molecular FormulaC15H16N4O9
Molecular Weight396.31 g/mol
Exact Mass396.09
IUPAC Name7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one
SMILESCc1oc(=O)oc1COc1ncnc2[nH]c(=O)n(C3O[C@H](CO)[C@@H](O)[C@H]3O)c12
InChIInChI=1S/C15H16N4O9/c1-5-7(28-15(24)26-5)3-25-12-8-11(16-4-17-12)18-14(23)19(8)13-10(22)9(21)6(2-20)27-13/h4,6,9-10,13,20-22H,2-3H2,1H3,(H,16,17,18,23)/t6-,9-,10-,13?/m1/s1
InChIKeyYQMMHHQHFICGDJ-RHYXXNLNSA-N
XLogP-1.84
TPSA186.07 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.31
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one with MolForge

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Related Compounds

3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidine-2,4-dione
CID 23268087
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 143152899
6-(2-aminopropyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66721844
ethyl (E)-3-[3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-4-yl]prop-2-enoate
CID 46876696
13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one
CID 135543622
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione
CID 23423401
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one
CID 11035318
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
6-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
CID 100925599
9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione
CID 133145240
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodopyrimidine-2,4-dione;[(2R,3R,5R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 159464581
CID 101069459
CID 101069459

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one?
The IUPAC name of 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one (CID 90839714) is 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one.
What is the SMILES notation for 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one?
The canonical SMILES for 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one is Cc1oc(=O)oc1COc1ncnc2[nH]c(=O)n(C3O[C@H](CO)[C@@H](O)[C@H]3O)c12.
What is the InChIKey of 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one?
The InChIKey is YQMMHHQHFICGDJ-RHYXXNLNSA-N. The full InChI is InChI=1S/C15H16N4O9/c1-5-7(28-15(24)26-5)3-25-12-8-11(16-4-17-12)18-14(23)19(8)13-10(22)9(21)6(2-20)27-13/h4,6,9-10,13,20-22H,2-3H2,1H3,(H,16,17,18,23)/t6-,9-,10-,13?/m1/s1.
What are the key properties of 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one?
7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one has a molecular weight of 396.31 g/mol, XLogP of -1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-9H-purin-8-one is sourced from PubChem (CID 90839714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).