[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium

C38H51N11O9P2+2 — CID 158020400

IUPAC[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium
SMILESCCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CO)O1.Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CO[P+](=O)O)O1.O=[P+](Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C12H10O3P.C10H12N5O4P.C10H13N5O2.C6H15N/c13-16(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(19-7)3-18-20(16)17;11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7;1-4-7(5-2)6-3/h1-10H;4-7H,1-3H2,(H2-,11,12,13,16,17);4-7,16H,1-3H2,(H2,11,12,13);4-6H2,1-3H3/q+1;;;/p+1/t;2*6-,7+;/m.11./s1
InChIKeyNMWTUCPRGDBGST-JZLLNQDXSA-O
MW867.84 g/mol
LogP5.98
Rot. Bonds13

About [(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium

[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium (PubChem CID 158020400) has the molecular formula C38H51N11O9P2+2 and a molecular weight of 867.84 g/mol. Its IUPAC name is [(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium.

Molecular Properties

Compound Name[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium
PubChem CID158020400
Molecular FormulaC38H51N11O9P2+2
Molecular Weight867.84 g/mol
Exact Mass867.33
IUPAC Name[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium
SMILESCCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CO)O1.Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CO[P+](=O)O)O1.O=[P+](Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C12H10O3P.C10H12N5O4P.C10H13N5O2.C6H15N/c13-16(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(19-7)3-18-20(16)17;11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7;1-4-7(5-2)6-3/h1-10H;4-7H,1-3H2,(H2-,11,12,13,16,17);4-7,16H,1-3H2,(H2,11,12,13);4-6H2,1-3H3/q+1;;;/p+1/t;2*6-,7+;/m.11./s1
InChIKeyNMWTUCPRGDBGST-JZLLNQDXSA-O
XLogP5.98
TPSA263.23 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.84
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium with MolForge

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Related Compounds

[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
[(3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 129102857
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
9-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]purin-6-amine
CID 144900469
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 14823978
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methanol
CID 71339758
sodium [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate
CID 23689368
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
CID 145362148
[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 137081386

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium?
The IUPAC name of [(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium (CID 158020400) is [(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium.
What is the SMILES notation for [(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium?
The canonical SMILES for [(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium is CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CO)O1.Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CO[P+](=O)O)O1.O=[P+](Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of [(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium?
The InChIKey is NMWTUCPRGDBGST-JZLLNQDXSA-O. The full InChI is InChI=1S/C12H10O3P.C10H12N5O4P.C10H13N5O2.C6H15N/c13-16(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(19-7)3-18-20(16)17;11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7;1-4-7(5-2)6-3/h1-10H;4-7H,1-3H2,(H2-,11,12,13,16,17);4-7,16H,1-3H2,(H2,11,12,13);4-6H2,1-3H3/q+1;;;/p+1/t;2*6-,7+;/m.11./s1.
What are the key properties of [(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium?
[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium has a molecular weight of 867.84 g/mol, XLogP of 5.98, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine;oxo(diphenoxy)phosphanium is sourced from PubChem (CID 158020400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).