N'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide

C13H18N6O4 — CID 169020886

IUPACN'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
SMILES[3H]OC[C@H]1O[C@@H](n2ncc3c(=O)[nH]c(/N=C/N(C)C)nc32)C[C@H]1O
InChIInChI=1S/C13H18N6O4/c1-18(2)6-14-13-16-11-7(12(22)17-13)4-15-19(11)10-3-8(21)9(5-20)23-10/h4,6,8-10,20-21H,3,5H2,1-2H3,(H,16,17,22)/b14-6+/t8-,9-,10-/m1/s1/i20T
InChIKeyUUMNHTODJIYXQN-WGXRMSJSSA-N
MW324.33 g/mol
LogP-1.02
Rot. Bonds5

About N'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide

N'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 169020886) has the molecular formula C13H18N6O4 and a molecular weight of 324.33 g/mol. Its IUPAC name is N'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
PubChem CID169020886
Molecular FormulaC13H18N6O4
Molecular Weight324.33 g/mol
Exact Mass324.15
IUPAC NameN'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
SMILES[3H]OC[C@H]1O[C@@H](n2ncc3c(=O)[nH]c(/N=C/N(C)C)nc32)C[C@H]1O
InChIInChI=1S/C13H18N6O4/c1-18(2)6-14-13-16-11-7(12(22)17-13)4-15-19(11)10-3-8(21)9(5-20)23-10/h4,6,8-10,20-21H,3,5H2,1-2H3,(H,16,17,22)/b14-6+/t8-,9-,10-/m1/s1/i20T
InChIKeyUUMNHTODJIYXQN-WGXRMSJSSA-N
XLogP-1.02
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide (CID 169020886) is N'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide is [3H]OC[C@H]1O[C@@H](n2ncc3c(=O)[nH]c(/N=C/N(C)C)nc32)C[C@H]1O.
What is the InChIKey of N'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?
The InChIKey is UUMNHTODJIYXQN-WGXRMSJSSA-N. The full InChI is InChI=1S/C13H18N6O4/c1-18(2)6-14-13-16-11-7(12(22)17-13)4-15-19(11)10-3-8(21)9(5-20)23-10/h4,6,8-10,20-21H,3,5H2,1-2H3,(H,16,17,22)/b14-6+/t8-,9-,10-/m1/s1/i20T.
What are the key properties of N'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?
N'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 324.33 g/mol, XLogP of -1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(2R,4R,5R)-4-hydroxy-5-(tritiooxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 169020886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).