[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate

C21H25N7O10 — CID 10840050

IUPAC[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
SMILESCO[C@H]1[C@@H](OC(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C21H25N7O10/c1-35-15-9(5-29)37-20(27-3-2-10(30)26-21(27)34)16(15)38-11(31)4-8-13(32)14(33)19(36-8)28-7-25-12-17(22)23-6-24-18(12)28/h2-3,6-9,13-16,19-20,29,32-33H,4-5H2,1H3,(H2,22,23,24)(H,26,30,34)/t8-,9-,13-,14-,15-,16-,19-,20-/m1/s1
InChIKeyQHNBINKDRACNIZ-UFEARPIISA-N
MW535.47 g/mol
LogP-3.22
Rot. Bonds7

About [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate

[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate (PubChem CID 10840050) has the molecular formula C21H25N7O10 and a molecular weight of 535.47 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
PubChem CID10840050
Molecular FormulaC21H25N7O10
Molecular Weight535.47 g/mol
Exact Mass535.17
IUPAC Name[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
SMILESCO[C@H]1[C@@H](OC(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C21H25N7O10/c1-35-15-9(5-29)37-20(27-3-2-10(30)26-21(27)34)16(15)38-11(31)4-8-13(32)14(33)19(36-8)28-7-25-12-17(22)23-6-24-18(12)28/h2-3,6-9,13-16,19-20,29,32-33H,4-5H2,1H3,(H2,22,23,24)(H,26,30,34)/t8-,9-,13-,14-,15-,16-,19-,20-/m1/s1
InChIKeyQHNBINKDRACNIZ-UFEARPIISA-N
XLogP-3.22
TPSA239.16 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 5-3.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate with MolForge

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Related Compounds

[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 4168449
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 14629607
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate;azane
CID 91873334
1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 159297524
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 149387021
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
CID 504581
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136736152
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethoxy]-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170295748
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 176515352

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate?
The IUPAC name of [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate (CID 10840050) is [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate is CO[C@H]1[C@@H](OC(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate?
The InChIKey is QHNBINKDRACNIZ-UFEARPIISA-N. The full InChI is InChI=1S/C21H25N7O10/c1-35-15-9(5-29)37-20(27-3-2-10(30)26-21(27)34)16(15)38-11(31)4-8-13(32)14(33)19(36-8)28-7-25-12-17(22)23-6-24-18(12)28/h2-3,6-9,13-16,19-20,29,32-33H,4-5H2,1H3,(H2,22,23,24)(H,26,30,34)/t8-,9-,13-,14-,15-,16-,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate?
[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate has a molecular weight of 535.47 g/mol, XLogP of -3.22, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl] 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate is sourced from PubChem (CID 10840050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).