N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

C19H32N6O4Si — CID 177465625

IUPACN'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]1
InChIInChI=1S/C19H32N6O4Si/c1-19(2,3)30(6,7)28-9-13-12(26)8-14(29-13)25-11-20-15-16(25)22-18(23-17(15)27)21-10-24(4)5/h10-14,26H,8-9H2,1-7H3,(H,22,23,27)/b21-10+/t12-,13-,14-/m0/s1
InChIKeyNDWNAZWXXXGPBU-CLWQLUMFSA-N
MW436.59 g/mol
LogP2.01
Rot. Bonds6

About N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 177465625) has the molecular formula C19H32N6O4Si and a molecular weight of 436.59 g/mol. Its IUPAC name is N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID177465625
Molecular FormulaC19H32N6O4Si
Molecular Weight436.59 g/mol
Exact Mass436.23
IUPAC NameN'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]1
InChIInChI=1S/C19H32N6O4Si/c1-19(2,3)30(6,7)28-9-13-12(26)8-14(29-13)25-11-20-15-16(25)22-18(23-17(15)27)21-10-24(4)5/h10-14,26H,8-9H2,1-7H3,(H,22,23,27)/b21-10+/t12-,13-,14-/m0/s1
InChIKeyNDWNAZWXXXGPBU-CLWQLUMFSA-N
XLogP2.01
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 52.01
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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Related Compounds

N'-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 153455770
N'-[9-[(1R,2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177475899
N'-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 152500748
N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide;N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 158672226
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
N'-[9-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 162458998
[(2R,3S,4S,5R)-4-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] carbonochloridate
CID 177495234
N'-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 136652187
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4E)-4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]imino]butan-2-yl]amino]-1H-purin-6-one
CID 177463018
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 10320127
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155898483

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (CID 177465625) is N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]1.
What is the InChIKey of N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is NDWNAZWXXXGPBU-CLWQLUMFSA-N. The full InChI is InChI=1S/C19H32N6O4Si/c1-19(2,3)30(6,7)28-9-13-12(26)8-14(29-13)25-11-20-15-16(25)22-18(23-17(15)27)21-10-24(4)5/h10-14,26H,8-9H2,1-7H3,(H,22,23,27)/b21-10+/t12-,13-,14-/m0/s1.
What are the key properties of N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?
N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 436.59 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 177465625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).