N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

C22H35N8O4P — CID 169020901

About N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 169020901) has the molecular formula C22H35N8O4P and a molecular weight of 508.56 g/mol. Its IUPAC name is N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 169020901
• Molecular Formula: C22H35N8O4P
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.26
• IUPAC Name: N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
• SMILES: [3H]OC[C@H]1O[C@@H](n2ncc3c(/N=C/N(C)C)ncnc32)C[C@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C
• InChI: InChI=1S/C22H35N8O4P/c1-15(2)30(16(3)4)35(32-9-8-23-5)34-18-10-20(33-19(18)12-31)29-22-17(11-27-29)21(24-13-25-22)26-14-28(6)7/h11,13-16,18-20,31H,8-10,12H2,1-4,6-7H3/b26-14+/t18-,19-,20-,35?/m1/s1/i31T
• InChIKey: BNTLWHAFCNUZNO-RIMRWRNMSA-N
• XLogP: 2.99
• TPSA: 114.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 169020901) is N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is [3H]OC[C@H]1O[C@@H](n2ncc3c(/N=C/N(C)C)ncnc32)C[C@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.

What is the InChIKey of N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The InChIKey is BNTLWHAFCNUZNO-RIMRWRNMSA-N. The full InChI is InChI=1S/C22H35N8O4P/c1-15(2)30(16(3)4)35(32-9-8-23-5)34-18-10-20(33-19(18)12-31)29-22-17(11-27-29)21(24-13-25-22)26-14-28(6)7/h11,13-16,18-20,31H,8-10,12H2,1-4,6-7H3/b26-14+/t18-,19-,20-,35?/m1/s1/i31T.

What are the key properties of N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 508.56 g/mol, XLogP of 2.99, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[(2R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(tritiooxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 169020901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).