[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol

C21H42N5O6P — CID 145362148

IUPAC[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
SMILESCC.CCCC.CCCC(C)O.Nc1ncnc2c1ncn2C1CCC(COP(=O)(O)O)O1
InChIInChI=1S/C10H14N5O5P.C5H12O.C4H10.C2H6/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-21(16,17)18;1-3-4-5(2)6;1-3-4-2;1-2/h4-7H,1-3H2,(H2,11,12,13)(H2,16,17,18);5-6H,3-4H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyJAMXDPFCXBEASW-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.20
Rot. Bonds7

About [5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol

[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol (PubChem CID 145362148) has the molecular formula C21H42N5O6P and a molecular weight of 491.57 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
PubChem CID145362148
Molecular FormulaC21H42N5O6P
Molecular Weight491.57 g/mol
Exact Mass491.29
IUPAC Name[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
SMILESCC.CCCC.CCCC(C)O.Nc1ncnc2c1ncn2C1CCC(COP(=O)(O)O)O1
InChIInChI=1S/C10H14N5O5P.C5H12O.C4H10.C2H6/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-21(16,17)18;1-3-4-5(2)6;1-3-4-2;1-2/h4-7H,1-3H2,(H2,11,12,13)(H2,16,17,18);5-6H,3-4H2,1-2H3;3-4H2,1-2H3;1-2H3
InChIKeyJAMXDPFCXBEASW-UHFFFAOYSA-N
XLogP4.20
TPSA165.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
sodium [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate
CID 23689368
[(2S,5R)-5-[6-(2-methoxyethyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 155703606
acetylene;[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;ethane
CID 169190106
[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphite;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;methanol
CID 176553645
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol
CID 138857899
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid
CID 155077532
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol?
The IUPAC name of [5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol (CID 145362148) is [5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol.
What is the SMILES notation for [5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol?
The canonical SMILES for [5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol is CC.CCCC.CCCC(C)O.Nc1ncnc2c1ncn2C1CCC(COP(=O)(O)O)O1.
What is the InChIKey of [5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol?
The InChIKey is JAMXDPFCXBEASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5O5P.C5H12O.C4H10.C2H6/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-21(16,17)18;1-3-4-5(2)6;1-3-4-2;1-2/h4-7H,1-3H2,(H2,11,12,13)(H2,16,17,18);5-6H,3-4H2,1-2H3;3-4H2,1-2H3;1-2H3.
What are the key properties of [5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol?
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol has a molecular weight of 491.57 g/mol, XLogP of 4.20, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol is sourced from PubChem (CID 145362148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).