2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione

C40H49N9O15 — CID 159986488

IUPAC2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione
SMILESCC(COCn1c(N)nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c1=O)c1ccccc1[N+](=O)[O-].Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n(COCC(C)c2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C20H24N6O7.C20H25N3O8/c1-11(12-4-2-3-5-13(12)26(30)31)8-32-10-25-19(29)17-18(23-20(25)21)24(9-22-17)16-6-14(28)15(7-27)33-16;1-12-8-21(18-7-16(25)17(9-24)31-18)20(27)22(19(12)26)11-30-10-13(2)14-5-3-4-6-15(14)23(28)29/h2-5,9,11,14-16,27-28H,6-8,10H2,1H3,(H2,21,23);3-6,8,13,16-18,24-25H,7,9-11H2,1-2H3/t11?,14-,15-,16-;13?,16-,17-,18-/m11/s1
InChIKeyOGKBKZHWXBWIEI-IVDLPOCCSA-N
MW895.88 g/mol
LogP1.15
Rot. Bonds16

About 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione

2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione (PubChem CID 159986488) has the molecular formula C40H49N9O15 and a molecular weight of 895.88 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione
PubChem CID159986488
Molecular FormulaC40H49N9O15
Molecular Weight895.88 g/mol
Exact Mass895.33
IUPAC Name2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione
SMILESCC(COCn1c(N)nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c1=O)c1ccccc1[N+](=O)[O-].Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n(COCC(C)c2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C20H24N6O7.C20H25N3O8/c1-11(12-4-2-3-5-13(12)26(30)31)8-32-10-25-19(29)17-18(23-20(25)21)24(9-22-17)16-6-14(28)15(7-27)33-16;1-12-8-21(18-7-16(25)17(9-24)31-18)20(27)22(19(12)26)11-30-10-13(2)14-5-3-4-6-15(14)23(28)29/h2-5,9,11,14-16,27-28H,6-8,10H2,1H3,(H2,21,23);3-6,8,13,16-18,24-25H,7,9-11H2,1-2H3/t11?,14-,15-,16-;13?,16-,17-,18-/m11/s1
InChIKeyOGKBKZHWXBWIEI-IVDLPOCCSA-N
XLogP1.15
TPSA326.85 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.88
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one
CID 58104966
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one
CID 68772844
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one
CID 102217394
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one
CID 10761867
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 118885108
2-amino-1-[(2S)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl]-9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 162818088
1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methyl-3-[(2-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 58520496
(2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol
CID 14464884
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate
CID 15382495
3-(2-hydroxybutyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71350310
(2R,5R)-5-[6-amino-7-[[2-methyl-3-(2-nitrophenyl)propoxy]methyl]-8H-purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 89445365
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 118334097

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione (CID 159986488) is 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione is CC(COCn1c(N)nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c1=O)c1ccccc1[N+](=O)[O-].Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n(COCC(C)c2ccccc2[N+](=O)[O-])c1=O.
What is the InChIKey of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione?
The InChIKey is OGKBKZHWXBWIEI-IVDLPOCCSA-N. The full InChI is InChI=1S/C20H24N6O7.C20H25N3O8/c1-11(12-4-2-3-5-13(12)26(30)31)8-32-10-25-19(29)17-18(23-20(25)21)24(9-22-17)16-6-14(28)15(7-27)33-16;1-12-8-21(18-7-16(25)17(9-24)31-18)20(27)22(19(12)26)11-30-10-13(2)14-5-3-4-6-15(14)23(28)29/h2-5,9,11,14-16,27-28H,6-8,10H2,1H3,(H2,21,23);3-6,8,13,16-18,24-25H,7,9-11H2,1-2H3/t11?,14-,15-,16-;13?,16-,17-,18-/m11/s1.
What are the key properties of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione?
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione has a molecular weight of 895.88 g/mol, XLogP of 1.15, 16 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 159986488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).