N'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide

C29H36N6O4Si — CID 174037880

IUPACN'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1nc2c(cnn2[C@H]2CC(O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)[nH]1
InChIInChI=1S/C29H36N6O4Si/c1-29(2,3)40(20-12-8-6-9-13-20,21-14-10-7-11-15-21)38-18-24-23(36)16-25(39-24)35-26-22(17-31-35)27(37)33-28(32-26)30-19-34(4)5/h6-15,17,19,23-25,36H,16,18H2,1-5H3,(H,32,33,37)/t23?,24-,25-/m1/s1
InChIKeyJGYJMUCJDGCXOJ-OPWSDZRHSA-N
MW560.73 g/mol
LogP2.57
Rot. Bonds8

About N'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide

N'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 174037880) has the molecular formula C29H36N6O4Si and a molecular weight of 560.73 g/mol. Its IUPAC name is N'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
PubChem CID174037880
Molecular FormulaC29H36N6O4Si
Molecular Weight560.73 g/mol
Exact Mass560.26
IUPAC NameN'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1nc2c(cnn2[C@H]2CC(O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)[nH]1
InChIInChI=1S/C29H36N6O4Si/c1-29(2,3)40(20-12-8-6-9-13-20,21-14-10-7-11-15-21)38-18-24-23(36)16-25(39-24)35-26-22(17-31-35)27(37)33-28(32-26)30-19-34(4)5/h6-15,17,19,23-25,36H,16,18H2,1-5H3,(H,32,33,37)/t23?,24-,25-/m1/s1
InChIKeyJGYJMUCJDGCXOJ-OPWSDZRHSA-N
XLogP2.57
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide (CID 174037880) is N'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1nc2c(cnn2[C@H]2CC(O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)[nH]1.
What is the InChIKey of N'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?
The InChIKey is JGYJMUCJDGCXOJ-OPWSDZRHSA-N. The full InChI is InChI=1S/C29H36N6O4Si/c1-29(2,3)40(20-12-8-6-9-13-20,21-14-10-7-11-15-21)38-18-24-23(36)16-25(39-24)35-26-22(17-31-35)27(37)33-28(32-26)30-19-34(4)5/h6-15,17,19,23-25,36H,16,18H2,1-5H3,(H,32,33,37)/t23?,24-,25-/m1/s1.
What are the key properties of N'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?
N'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 560.73 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 174037880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).