[(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane)

C38H52N10O13S — CID 159407135

IUPAC[(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane)
SMILES[2H]C[C@H]1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1OS(C)(=O)=O.[2H]C[C@H]1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@H]1OC(=O)c1ccccc1.[3H]OC.[3H]OC
InChIInChI=1S/C21H23N5O5.C15H21N5O6S.2CH4O/c1-11(2)18(27)24-21-23-17-16(19(28)25-21)22-10-26(17)15-9-14(12(3)30-15)31-20(29)13-7-5-4-6-8-13;1-7(2)13(21)18-15-17-12-11(14(22)19-15)16-6-20(12)10-5-9(8(3)25-10)26-27(4,23)24;2*1-2/h4-8,10-12,14-15H,9H2,1-3H3,(H2,23,24,25,27,28);6-10H,5H2,1-4H3,(H2,17,18,19,21,22);2*2H,1H3/t12-,14-,15?;8-,9+,10?;;/m11../s1/i2*3D;2*2T
InChIKeyLOCIMQDTKJVOLH-YXRWDJNSSA-N
MW894.99 g/mol
LogP1.83
Rot. Bonds12

About [(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane)

[(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane) (PubChem CID 159407135) has the molecular formula C38H52N10O13S and a molecular weight of 894.99 g/mol. Its IUPAC name is [(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane).

Molecular Properties

Compound Name[(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane)
PubChem CID159407135
Molecular FormulaC38H52N10O13S
Molecular Weight894.99 g/mol
Exact Mass894.37
IUPAC Name[(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane)
SMILES[2H]C[C@H]1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1OS(C)(=O)=O.[2H]C[C@H]1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@H]1OC(=O)c1ccccc1.[3H]OC.[3H]OC
InChIInChI=1S/C21H23N5O5.C15H21N5O6S.2CH4O/c1-11(2)18(27)24-21-23-17-16(19(28)25-21)22-10-26(17)15-9-14(12(3)30-15)31-20(29)13-7-5-4-6-8-13;1-7(2)13(21)18-15-17-12-11(14(22)19-15)16-6-20(12)10-5-9(8(3)25-10)26-27(4,23)24;2*1-2/h4-8,10-12,14-15H,9H2,1-3H3,(H2,23,24,25,27,28);6-10H,5H2,1-4H3,(H2,17,18,19,21,22);2*2H,1H3/t12-,14-,15?;8-,9+,10?;;/m11../s1/i2*3D;2*2T
InChIKeyLOCIMQDTKJVOLH-YXRWDJNSSA-N
XLogP1.83
TPSA313.93 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.99
LogP ≤ 51.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane) with MolForge

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Related Compounds

N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140564436
N-[9-[(4S,5S)-4-amino-5-(deuteriomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(4S,5R)-4-azido-5-(deuteriomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;methane;bis(tritiooxymethane)
CID 159375739
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
[(2R,3S,5R)-3-benzoyloxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium
CID 138962904
2-methyl-N-[9-[(2R,5R)-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 136601125
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135473076
9H-fluoren-9-ylmethyl N-[9-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]carbamate
CID 162087758
[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate
CID 136884017
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136675416
N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140914346
[2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
CID 157256401

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane)?
The IUPAC name of [(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane) (CID 159407135) is [(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane).
What is the SMILES notation for [(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane)?
The canonical SMILES for [(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane) is [2H]C[C@H]1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1OS(C)(=O)=O.[2H]C[C@H]1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@H]1OC(=O)c1ccccc1.[3H]OC.[3H]OC.
What is the InChIKey of [(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane)?
The InChIKey is LOCIMQDTKJVOLH-YXRWDJNSSA-N. The full InChI is InChI=1S/C21H23N5O5.C15H21N5O6S.2CH4O/c1-11(2)18(27)24-21-23-17-16(19(28)25-21)22-10-26(17)15-9-14(12(3)30-15)31-20(29)13-7-5-4-6-8-13;1-7(2)13(21)18-15-17-12-11(14(22)19-15)16-6-20(12)10-5-9(8(3)25-10)26-27(4,23)24;2*1-2/h4-8,10-12,14-15H,9H2,1-3H3,(H2,23,24,25,27,28);6-10H,5H2,1-4H3,(H2,17,18,19,21,22);2*2H,1H3/t12-,14-,15?;8-,9+,10?;;/m11../s1/i2*3D;2*2T.
What are the key properties of [(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane)?
[(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane) has a molecular weight of 894.99 g/mol, XLogP of 1.83, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate;[(2R,3S)-2-(deuteriomethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] methanesulfonate;bis(tritiooxymethane) is sourced from PubChem (CID 159407135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).