[[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate

C23H37N8O5P — CID 174137926

IUPAC[[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
SMILESCC/N=C/OP(OC1C2OCC1(C)OC2n1cnc2c(=O)[nH]c(N=CN(C)C)nc21)N(C(C)C)C(C)C
InChIInChI=1S/C23H37N8O5P/c1-9-24-13-34-37(31(14(2)3)15(4)5)36-18-17-21(35-23(18,6)10-33-17)30-12-25-16-19(30)27-22(28-20(16)32)26-11-29(7)8/h11-15,17-18,21H,9-10H2,1-8H3,(H,27,28,32)/b24-13+,26-11?
InChIKeyXCUYWMPWSCBSEC-DDCOBGPHSA-N
MW536.57 g/mol
LogP2.82
Rot. Bonds11

About [[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate

[[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate (PubChem CID 174137926) has the molecular formula C23H37N8O5P and a molecular weight of 536.57 g/mol. Its IUPAC name is [[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate.

Molecular Properties

Compound Name[[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
PubChem CID174137926
Molecular FormulaC23H37N8O5P
Molecular Weight536.57 g/mol
Exact Mass536.26
IUPAC Name[[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
SMILESCC/N=C/OP(OC1C2OCC1(C)OC2n1cnc2c(=O)[nH]c(N=CN(C)C)nc21)N(C(C)C)C(C)C
InChIInChI=1S/C23H37N8O5P/c1-9-24-13-34-37(31(14(2)3)15(4)5)36-18-17-21(35-23(18,6)10-33-17)30-12-25-16-19(30)27-22(28-20(16)32)26-11-29(7)8/h11-15,17-18,21H,9-10H2,1-8H3,(H,27,28,32)/b24-13+,26-11?
InChIKeyXCUYWMPWSCBSEC-DDCOBGPHSA-N
XLogP2.82
TPSA131.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(2R,4S,5R)-2-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-3-yl]oxyhexyl]-2,2,2-trifluoroacetamide
CID 167607035
N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 136930139
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)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxy-5-(morpholin-4-ylmethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 153362437
N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide
CID 177315695
S-[2-[[(1R,3R,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate
CID 157282975
N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135742510
N'-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 137166362
N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide
CID 136968646
N'-[9-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-trimethylsilyloxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135490524
N'-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 137166359
N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 169408485

Frequently Asked Questions

What is the IUPAC name of [[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The IUPAC name of [[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate (CID 174137926) is [[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate.
What is the SMILES notation for [[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The canonical SMILES for [[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate is CC/N=C/OP(OC1C2OCC1(C)OC2n1cnc2c(=O)[nH]c(N=CN(C)C)nc21)N(C(C)C)C(C)C.
What is the InChIKey of [[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
The InChIKey is XCUYWMPWSCBSEC-DDCOBGPHSA-N. The full InChI is InChI=1S/C23H37N8O5P/c1-9-24-13-34-37(31(14(2)3)15(4)5)36-18-17-21(35-23(18,6)10-33-17)30-12-25-16-19(30)27-22(28-20(16)32)26-11-29(7)8/h11-15,17-18,21H,9-10H2,1-8H3,(H,27,28,32)/b24-13+,26-11?.
What are the key properties of [[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate?
[[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate has a molecular weight of 536.57 g/mol, XLogP of 2.82, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate is sourced from PubChem (CID 174137926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).