2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol

C16H28N7O5P — CID 91340367

IUPAC2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol
SMILESCCP(=O)(NC(C)C)OCC1OC(n2cnc3c(N)nc(N)nc32)C(C)(O)C1O
InChIInChI=1S/C16H28N7O5P/c1-5-29(26,22-8(2)3)27-6-9-11(24)16(4,25)14(28-9)23-7-19-10-12(17)20-15(18)21-13(10)23/h7-9,11,14,24-25H,5-6H2,1-4H3,(H,22,26)(H4,17,18,20,21)
InChIKeyRGFJERSBXGYBNQ-UHFFFAOYSA-N
MW429.42 g/mol
LogP0.23
Rot. Bonds7

About 2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol

2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol (PubChem CID 91340367) has the molecular formula C16H28N7O5P and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol
PubChem CID91340367
Molecular FormulaC16H28N7O5P
Molecular Weight429.42 g/mol
Exact Mass429.19
IUPAC Name2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol
SMILESCCP(=O)(NC(C)C)OCC1OC(n2cnc3c(N)nc(N)nc32)C(C)(O)C1O
InChIInChI=1S/C16H28N7O5P/c1-5-29(26,22-8(2)3)27-6-9-11(24)16(4,25)14(28-9)23-7-19-10-12(17)20-15(18)21-13(10)23/h7-9,11,14,24-25H,5-6H2,1-4H3,(H,22,26)(H4,17,18,20,21)
InChIKeyRGFJERSBXGYBNQ-UHFFFAOYSA-N
XLogP0.23
TPSA183.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90307078
(2R,4S,5R)-5-[[[[(2S)-butan-2-yl]amino]-(2-butylphenoxy)phosphoryl]oxymethyl]-2-(2,6-diaminopurin-9-yl)-3-methyloxolane-3,4-diol
CID 90307052
(3S)-3-[[[(3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]amino]butan-2-one
CID 90307059
ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 70800367
butan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-butan-2-yloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 56926199
ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate
CID 70800347
methyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
CID 53389584
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 139293637
ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate
CID 71478763
sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate
CID 169425948
ethyl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-propan-2-yloxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 70800363
ethyl (2S)-2-[[[(2R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 173476396

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol?
The IUPAC name of 2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol (CID 91340367) is 2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol.
What is the SMILES notation for 2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol?
The canonical SMILES for 2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol is CCP(=O)(NC(C)C)OCC1OC(n2cnc3c(N)nc(N)nc32)C(C)(O)C1O.
What is the InChIKey of 2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol?
The InChIKey is RGFJERSBXGYBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N7O5P/c1-5-29(26,22-8(2)3)27-6-9-11(24)16(4,25)14(28-9)23-7-19-10-12(17)20-15(18)21-13(10)23/h7-9,11,14,24-25H,5-6H2,1-4H3,(H,22,26)(H4,17,18,20,21).
What are the key properties of 2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol?
2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol has a molecular weight of 429.42 g/mol, XLogP of 0.23, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 91340367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).