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

C19H39N4O15P3 — CID 53309966

IUPACN,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
SMILESCC(C)(C)ONc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.CCN(CC)CC
InChIInChI=1S/C13H24N3O15P3.C6H15N/c1-13(2,3)29-15-8-4-5-16(12(19)14-8)11-10(18)9(17)7(28-11)6-27-33(23,24)31-34(25,26)30-32(20,21)22;1-4-7(5-2)6-3/h4-5,7,9-11,17-18H,6H2,1-3H3,(H,23,24)(H,25,26)(H,14,15,19)(H2,20,21,22);4-6H2,1-3H3/t7-,9-,10-,11-;/m1./s1
InChIKeyBTHRATCXVQPXMC-VYFIMUGFSA-N
MW656.46 g/mol
LogP0.70
Rot. Bonds13

About 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

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 (PubChem CID 53309966) has the molecular formula C19H39N4O15P3 and a molecular weight of 656.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID53309966
Molecular FormulaC19H39N4O15P3
Molecular Weight656.46 g/mol
Exact Mass656.16
IUPAC NameN,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
SMILESCC(C)(C)ONc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.CCN(CC)CC
InChIInChI=1S/C13H24N3O15P3.C6H15N/c1-13(2,3)29-15-8-4-5-16(12(19)14-8)11-10(18)9(17)7(28-11)6-27-33(23,24)31-34(25,26)30-32(20,21)22;1-4-7(5-2)6-3/h4-5,7,9-11,17-18H,6H2,1-3H3,(H,23,24)(H,25,26)(H,14,15,19)(H2,20,21,22);4-6H2,1-3H3/t7-,9-,10-,11-;/m1./s1
InChIKeyBTHRATCXVQPXMC-VYFIMUGFSA-N
XLogP0.70
TPSA268.90 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.46
LogP ≤ 50.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092
tris(N,N-diethylethanamine);[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 156599104
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176874079
[[(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
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-dibutylbutan-1-amine
CID 86757612
[[(2R,3R,5R)-3,4-dihydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123833289
[(2R,3S,4R,5R)-5-[4-(henicosanoylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 86735659
[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phosphanylphosphinic acid
CID 171607573
[[(2R,3S,5R)-5-[4-(ethylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102439180
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 171394924

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)ONc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.CCN(CC)CC.
What is the InChIKey of 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?
The InChIKey is BTHRATCXVQPXMC-VYFIMUGFSA-N. The full InChI is InChI=1S/C13H24N3O15P3.C6H15N/c1-13(2,3)29-15-8-4-5-16(12(19)14-8)11-10(18)9(17)7(28-11)6-27-33(23,24)31-34(25,26)30-32(20,21)22;1-4-7(5-2)6-3/h4-5,7,9-11,17-18H,6H2,1-3H3,(H,23,24)(H,25,26)(H,14,15,19)(H2,20,21,22);4-6H2,1-3H3/t7-,9-,10-,11-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 656.46 g/mol, XLogP of 0.70, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53309966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).