bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C29H52FN5O11P2 — CID 164616826

IUPACbis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCCN(CC)CC.CCN(CC)CC.O=c1nc(NOCc2cccc(F)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H22FN3O11P2.2C6H15N/c18-11-3-1-2-10(6-11)7-30-20-13-4-5-21(17(24)19-13)16-15(23)14(22)12(32-16)8-31-34(28,29)9-33(25,26)27;2*1-4-7(5-2)6-3/h1-6,12,14-16,22-23H,7-9H2,(H,28,29)(H,19,20,24)(H2,25,26,27);2*4-6H2,1-3H3/t12-,14-,15-,16-;;/m1../s1
InChIKeyXGJLMWLTGNYFPU-BWBFMJMBSA-N
MW727.70 g/mol
LogP2.58
Rot. Bonds16

About bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 164616826) has the molecular formula C29H52FN5O11P2 and a molecular weight of 727.70 g/mol. Its IUPAC name is bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Namebis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID164616826
Molecular FormulaC29H52FN5O11P2
Molecular Weight727.70 g/mol
Exact Mass727.31
IUPAC Namebis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCCN(CC)CC.CCN(CC)CC.O=c1nc(NOCc2cccc(F)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H22FN3O11P2.2C6H15N/c18-11-3-1-2-10(6-11)7-30-20-13-4-5-21(17(24)19-13)16-15(23)14(22)12(32-16)8-31-34(28,29)9-33(25,26)27;2*1-4-7(5-2)6-3/h1-6,12,14-16,22-23H,7-9H2,(H,28,29)(H,19,20,24)(H2,25,26,27);2*4-6H2,1-3H3/t12-,14-,15-,16-;;/m1../s1
InChIKeyXGJLMWLTGNYFPU-BWBFMJMBSA-N
XLogP2.58
TPSA216.38 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.70
LogP ≤ 52.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Related Compounds

bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(4-methoxycarbonylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164625770
[[(2R,5R)-3,4-dihydroxy-5-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methoxyamino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 147136815
[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
CID 147393153
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53308272
N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[(2-methylpropan-2-yl)oxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53309966
bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164613908
[[(2R,3R,4S,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206148
[[(2R,3S,4R,5R)-5-[2-chloro-4-[1-(3-fluorophenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 138475612
[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130424050
[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205896
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-3-methyl-2-oxo-4-phenylmethoxyiminopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155516521
1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 123936779

Frequently Asked Questions

What is the IUPAC name of bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 164616826) is bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CCN(CC)CC.CCN(CC)CC.O=c1nc(NOCc2cccc(F)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is XGJLMWLTGNYFPU-BWBFMJMBSA-N. The full InChI is InChI=1S/C17H22FN3O11P2.2C6H15N/c18-11-3-1-2-10(6-11)7-30-20-13-4-5-21(17(24)19-13)16-15(23)14(22)12(32-16)8-31-34(28,29)9-33(25,26)27;2*1-4-7(5-2)6-3/h1-6,12,14-16,22-23H,7-9H2,(H,28,29)(H,19,20,24)(H2,25,26,27);2*4-6H2,1-3H3/t12-,14-,15-,16-;;/m1../s1.
What are the key properties of bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 727.70 g/mol, XLogP of 2.58, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-diethylethanamine);[[(2R,3S,4R,5R)-5-[4-[(3-fluorophenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 164616826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).