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)

C31H50N14O8 — CID 159375739

IUPACN-[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)
SMILESC.[2H]C[C@@H]1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1N.[2H]C[C@H]1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1N=[N+]=[N-].[3H]OC.[3H]OC
InChIInChI=1S/C14H18N8O3.C14H20N6O3.2CH4O.CH4/c1-6(2)12(23)18-14-17-11-10(13(24)19-14)16-5-22(11)9-4-8(20-21-15)7(3)25-9;1-6(2)12(21)18-14-17-11-10(13(22)19-14)16-5-20(11)9-4-8(15)7(3)23-9;2*1-2;/h5-9H,4H2,1-3H3,(H2,17,18,19,23,24);5-9H,4,15H2,1-3H3,(H2,17,18,19,21,22);2*2H,1H3;1H4/t7-,8+,9?;7-,8-,9?;;;/m10.../s1/i2*3D;2*2T;
InChIKeyLKHIHOSCYNPASL-VYCKGKJOSA-N
MW752.86 g/mol
LogP1.90
Rot. Bonds9

About 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)

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) (PubChem CID 159375739) has the molecular formula C31H50N14O8 and a molecular weight of 752.86 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound NameN-[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)
PubChem CID159375739
Molecular FormulaC31H50N14O8
Molecular Weight752.86 g/mol
Exact Mass752.42
IUPAC NameN-[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)
SMILESC.[2H]C[C@@H]1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1N.[2H]C[C@H]1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1N=[N+]=[N-].[3H]OC.[3H]OC
InChIInChI=1S/C14H18N8O3.C14H20N6O3.2CH4O.CH4/c1-6(2)12(23)18-14-17-11-10(13(24)19-14)16-5-22(11)9-4-8(20-21-15)7(3)25-9;1-6(2)12(21)18-14-17-11-10(13(22)19-14)16-5-20(11)9-4-8(15)7(3)23-9;2*1-2;/h5-9H,4H2,1-3H3,(H2,17,18,19,23,24);5-9H,4,15H2,1-3H3,(H2,17,18,19,21,22);2*2H,1H3;1H4/t7-,8+,9?;7-,8-,9?;;;/m10.../s1/i2*3D;2*2T;
InChIKeyLKHIHOSCYNPASL-VYCKGKJOSA-N
XLogP1.90
TPSA319.04 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.86
LogP ≤ 51.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 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) 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-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
[(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
N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136675416
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
2-methyl-N-[9-[(2R,5R)-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 136601125
N-[9-[3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;methane;tritiooxymethane
CID 161178681
[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 135401504
[(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 162779354
N-[9-[(3R,4R,5S)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508867
N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 136810715
[(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid
CID 154927053

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is C.[2H]C[C@@H]1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1N.[2H]C[C@H]1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C[C@@H]1N=[N+]=[N-].[3H]OC.[3H]OC.
What is the InChIKey of 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)?
The InChIKey is LKHIHOSCYNPASL-VYCKGKJOSA-N. The full InChI is InChI=1S/C14H18N8O3.C14H20N6O3.2CH4O.CH4/c1-6(2)12(23)18-14-17-11-10(13(24)19-14)16-5-22(11)9-4-8(20-21-15)7(3)25-9;1-6(2)12(21)18-14-17-11-10(13(22)19-14)16-5-20(11)9-4-8(15)7(3)23-9;2*1-2;/h5-9H,4H2,1-3H3,(H2,17,18,19,23,24);5-9H,4,15H2,1-3H3,(H2,17,18,19,21,22);2*2H,1H3;1H4/t7-,8+,9?;7-,8-,9?;;;/m10.../s1/i2*3D;2*2T;.
What are the key properties of 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)?
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) has a molecular weight of 752.86 g/mol, XLogP of 1.90, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 159375739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).