[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine

C16H27N6O6P — CID 154790001

IUPAC[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1ncnc2c1ncn2[13C@@H]1O[13C@H]([13CH2]O)[13C@H]2OP(=O)(O)O[13C@H]21
InChIInChI=1S/C10H12N5O6P.C6H15N/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7;1-4-7(5-2)6-3/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);4-6H2,1-3H3/t4-,6-,7-,10-;/m1./s1/i1+1,4+1,6+1,7+1,10+1;
InChIKeyQVJJZPQQHXBBJK-GMKAKXBPSA-N
MW435.36 g/mol
LogP0.53
Rot. Bonds5

About [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine (PubChem CID 154790001) has the molecular formula C16H27N6O6P and a molecular weight of 435.36 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine
PubChem CID154790001
Molecular FormulaC16H27N6O6P
Molecular Weight435.36 g/mol
Exact Mass435.19
IUPAC Name[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1ncnc2c1ncn2[13C@@H]1O[13C@H]([13CH2]O)[13C@H]2OP(=O)(O)O[13C@H]21
InChIInChI=1S/C10H12N5O6P.C6H15N/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7;1-4-7(5-2)6-3/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);4-6H2,1-3H3/t4-,6-,7-,10-;/m1./s1/i1+1,4+1,6+1,7+1,10+1;
InChIKeyQVJJZPQQHXBBJK-GMKAKXBPSA-N
XLogP0.53
TPSA158.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.36
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol;N,N-diethylethanamine
CID 154790000
[(3aR,4S,6S,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
CID 86308128
[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
CID 46780086
sodium [(3aS,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-oxido-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
CID 56846238
[(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol
CID 176801448
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
[(3aS,4S,6S,6aS)-4-(6-aminopurin-9-yl)-2-ethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 23877788
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine (CID 154790001) is [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine is CCN(CC)CC.Nc1ncnc2c1ncn2[13C@@H]1O[13C@H]([13CH2]O)[13C@H]2OP(=O)(O)O[13C@H]21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine?
The InChIKey is QVJJZPQQHXBBJK-GMKAKXBPSA-N. The full InChI is InChI=1S/C10H12N5O6P.C6H15N/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7;1-4-7(5-2)6-3/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);4-6H2,1-3H3/t4-,6-,7-,10-;/m1./s1/i1+1,4+1,6+1,7+1,10+1;.
What are the key properties of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine?
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine has a molecular weight of 435.36 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3,2]dioxaphosphol-6-yl](113C)methanol;N,N-diethylethanamine is sourced from PubChem (CID 154790001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).