[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide

C31H52N9O8P — CID 74765050

IUPAC[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide
SMILESC1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.Nc1ncnc2c1ncn2C1OC(COP(=O)(O)N2CCOCC2)C(O)C1O
InChIInChI=1S/C17H31N3O.C14H21N6O7P/c1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;15-12-9-13(17-6-16-12)20(7-18-9)14-11(22)10(21)8(27-14)5-26-28(23,24)19-1-3-25-4-2-19/h15-16H,1-14H2,(H,18,19);6-8,10-11,14,21-22H,1-5H2,(H,23,24)(H2,15,16,17)
InChIKeyVYSFOCCDQZWOQI-UHFFFAOYSA-N
MW709.79 g/mol
LogP1.41
Rot. Bonds7

About [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide

[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide (PubChem CID 74765050) has the molecular formula C31H52N9O8P and a molecular weight of 709.79 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide
PubChem CID74765050
Molecular FormulaC31H52N9O8P
Molecular Weight709.79 g/mol
Exact Mass709.37
IUPAC Name[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide
SMILESC1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.Nc1ncnc2c1ncn2C1OC(COP(=O)(O)N2CCOCC2)C(O)C1O
InChIInChI=1S/C17H31N3O.C14H21N6O7P/c1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;15-12-9-13(17-6-16-12)20(7-18-9)14-11(22)10(21)8(27-14)5-26-28(23,24)19-1-3-25-4-2-19/h15-16H,1-14H2,(H,18,19);6-8,10-11,14,21-22H,1-5H2,(H,23,24)(H2,15,16,17)
InChIKeyVYSFOCCDQZWOQI-UHFFFAOYSA-N
XLogP1.41
TPSA215.17 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.79
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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

[(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid
CID 162510775
CID 131877550
CID 131877550
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776
CID 172640163
CID 172640163
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;morpholine
CID 158757037
[(2R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid
CID 163898551
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(cyclohexanamine)
CID 169408502
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid
CID 135446164
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(dioxido)-λ5-phosphanylidene]amino]phosphinate
CID 23278980
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide?
The IUPAC name of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide (CID 74765050) is [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide?
The canonical SMILES for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide is C1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.Nc1ncnc2c1ncn2C1OC(COP(=O)(O)N2CCOCC2)C(O)C1O.
What is the InChIKey of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide?
The InChIKey is VYSFOCCDQZWOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O.C14H21N6O7P/c1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;15-12-9-13(17-6-16-12)20(7-18-9)14-11(22)10(21)8(27-14)5-26-28(23,24)19-1-3-25-4-2-19/h15-16H,1-14H2,(H,18,19);6-8,10-11,14,21-22H,1-5H2,(H,23,24)(H2,15,16,17).
What are the key properties of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide?
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide has a molecular weight of 709.79 g/mol, XLogP of 1.41, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide is sourced from PubChem (CID 74765050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).