1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione

C23H30N6O10 — CID 123648076

IUPAC1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCOCC1OC(n2ccc3c(N)nc(OCC4OC(n5ccc(=O)[nH]c5=O)C(C)(O)C4O)nc32)C(C)(O)C1O
InChIInChI=1S/C23H30N6O10/c1-22(34)14(31)11(8-36-3)38-18(22)28-6-4-10-16(24)26-20(27-17(10)28)37-9-12-15(32)23(2,35)19(39-12)29-7-5-13(30)25-21(29)33/h4-7,11-12,14-15,18-19,31-32,34-35H,8-9H2,1-3H3,(H2,24,26,27)(H,25,30,33)
InChIKeyXGRDJLWDTJYQBZ-UHFFFAOYSA-N
MW550.53 g/mol
LogP-2.39
Rot. Bonds7

About 1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione

1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 123648076) has the molecular formula C23H30N6O10 and a molecular weight of 550.53 g/mol. Its IUPAC name is 1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID123648076
Molecular FormulaC23H30N6O10
Molecular Weight550.53 g/mol
Exact Mass550.20
IUPAC Name1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCOCC1OC(n2ccc3c(N)nc(OCC4OC(n5ccc(=O)[nH]c5=O)C(C)(O)C4O)nc32)C(C)(O)C1O
InChIInChI=1S/C23H30N6O10/c1-22(34)14(31)11(8-36-3)38-18(22)28-6-4-10-16(24)26-20(27-17(10)28)37-9-12-15(32)23(2,35)19(39-12)29-7-5-13(30)25-21(29)33/h4-7,11-12,14-15,18-19,31-32,34-35H,8-9H2,1-3H3,(H2,24,26,27)(H,25,30,33)
InChIKeyXGRDJLWDTJYQBZ-UHFFFAOYSA-N
XLogP-2.39
TPSA229.43 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 5-2.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71346355
[(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 71199518
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 123991489
dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate
CID 123779807
1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
1-[(2R,3S,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118476572
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 59645177
(2R,5R)-2-(4-aminopyrrolo[2,3-d]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 70995505
[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
CID 118019511
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 123648076) is 1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione is COCC1OC(n2ccc3c(N)nc(OCC4OC(n5ccc(=O)[nH]c5=O)C(C)(O)C4O)nc32)C(C)(O)C1O.
What is the InChIKey of 1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is XGRDJLWDTJYQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O10/c1-22(34)14(31)11(8-36-3)38-18(22)28-6-4-10-16(24)26-20(27-17(10)28)37-9-12-15(32)23(2,35)19(39-12)29-7-5-13(30)25-21(29)33/h4-7,11-12,14-15,18-19,31-32,34-35H,8-9H2,1-3H3,(H2,24,26,27)(H,25,30,33).
What are the key properties of 1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 550.53 g/mol, XLogP of -2.39, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-amino-7-[3,4-dihydroxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-2-yl]oxymethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 123648076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).