N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane

C34H54N13O7P — CID 160771082

IUPACN'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane
SMILESC.C.CCC1OC(n2ncc3c(=O)[nH]c(N=CN(C)C)nc32)CC1O.CCC1OC(n2ncc3c(=O)[nH]c(N=CN(C)C)nc32)CC1OP(C)OCCC#N
InChIInChI=1S/C18H26N7O4P.C14H20N6O3.2CH4/c1-5-13-14(29-30(4)27-8-6-7-19)9-15(28-13)25-16-12(10-21-25)17(26)23-18(22-16)20-11-24(2)3;1-4-10-9(21)5-11(23-10)20-12-8(6-16-20)13(22)18-14(17-12)15-7-19(2)3;;/h10-11,13-15H,5-6,8-9H2,1-4H3,(H,22,23,26);6-7,9-11,21H,4-5H2,1-3H3,(H,17,18,22);2*1H4
InChIKeyRZIBOVPGXUSVLI-UHFFFAOYSA-N
MW787.86 g/mol
LogP3.97
Rot. Bonds13

About N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane

N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane (PubChem CID 160771082) has the molecular formula C34H54N13O7P and a molecular weight of 787.86 g/mol. Its IUPAC name is N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane.

Molecular Properties

Compound NameN'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane
PubChem CID160771082
Molecular FormulaC34H54N13O7P
Molecular Weight787.86 g/mol
Exact Mass787.40
IUPAC NameN'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane
SMILESC.C.CCC1OC(n2ncc3c(=O)[nH]c(N=CN(C)C)nc32)CC1O.CCC1OC(n2ncc3c(=O)[nH]c(N=CN(C)C)nc32)CC1OP(C)OCCC#N
InChIInChI=1S/C18H26N7O4P.C14H20N6O3.2CH4/c1-5-13-14(29-30(4)27-8-6-7-19)9-15(28-13)25-16-12(10-21-25)17(26)23-18(22-16)20-11-24(2)3;1-4-10-9(21)5-11(23-10)20-12-8(6-16-20)13(22)18-14(17-12)15-7-19(2)3;;/h10-11,13-15H,5-6,8-9H2,1-4H3,(H,22,23,26);6-7,9-11,21H,4-5H2,1-3H3,(H,17,18,22);2*1H4
InChIKeyRZIBOVPGXUSVLI-UHFFFAOYSA-N
XLogP3.97
TPSA239.28 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.86
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane with MolForge

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Related Compounds

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
N'-[1-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
CID 174037990
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'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
CID 136598562
N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
CID 159255915
N'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide
CID 136511399
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
3-[[di(propan-2-yl)amino]-[(2S,3R,5S)-2-ethyl-5-(5-isocyano-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile;3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropanenitrile;1-[(2S,4R,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
CID 158211513
N'-[5-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-1,3,5-triazin-2-yl]-N,N-dimethylmethanimidamide
CID 164960281
N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-8-prop-1-ynyl-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135424107
N'-[5-ethenyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 177429063
3-[ethyl-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 91426328

Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane?
The IUPAC name of N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane (CID 160771082) is N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane.
What is the SMILES notation for N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane?
The canonical SMILES for N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane is C.C.CCC1OC(n2ncc3c(=O)[nH]c(N=CN(C)C)nc32)CC1O.CCC1OC(n2ncc3c(=O)[nH]c(N=CN(C)C)nc32)CC1OP(C)OCCC#N.
What is the InChIKey of N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane?
The InChIKey is RZIBOVPGXUSVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N7O4P.C14H20N6O3.2CH4/c1-5-13-14(29-30(4)27-8-6-7-19)9-15(28-13)25-16-12(10-21-25)17(26)23-18(22-16)20-11-24(2)3;1-4-10-9(21)5-11(23-10)20-12-8(6-16-20)13(22)18-14(17-12)15-7-19(2)3;;/h10-11,13-15H,5-6,8-9H2,1-4H3,(H,22,23,26);6-7,9-11,21H,4-5H2,1-3H3,(H,17,18,22);2*1H4.
What are the key properties of N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane?
N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane has a molecular weight of 787.86 g/mol, XLogP of 3.97, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-[2-cyanoethoxy(methyl)phosphanyl]oxy-5-ethyloxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;methane is sourced from PubChem (CID 160771082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).