[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate

C17H28N5O7P — CID 70986314

IUPAC[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCCOc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCOC(=O)OC(C)C
InChIInChI=1S/C17H28N5O7P/c1-5-7-26-15-13-14(20-16(18)21-15)22(9-19-13)6-8-25-11-30(4,24)28-10-27-17(23)29-12(2)3/h9,12H,5-8,10-11H2,1-4H3,(H2,18,20,21)
InChIKeyYMVMSMOFCQFWKI-UHFFFAOYSA-N
MW445.41 g/mol
LogP2.62
Rot. Bonds12

About [2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate

[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 70986314) has the molecular formula C17H28N5O7P and a molecular weight of 445.41 g/mol. Its IUPAC name is [2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID70986314
Molecular FormulaC17H28N5O7P
Molecular Weight445.41 g/mol
Exact Mass445.17
IUPAC Name[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCCOc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCOC(=O)OC(C)C
InChIInChI=1S/C17H28N5O7P/c1-5-7-26-15-13-14(20-16(18)21-15)22(9-19-13)6-8-25-11-30(4,24)28-10-27-17(23)29-12(2)3/h9,12H,5-8,10-11H2,1-4H3,(H2,18,20,21)
InChIKeyYMVMSMOFCQFWKI-UHFFFAOYSA-N
XLogP2.62
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
CID 89383791
2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 159087368
azanium 2-(2,6-diaminopurin-9-yl)ethoxymethyl-ethoxyphosphinate
CID 10688070
ethyl (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;tetrakis(propan-2-amine);propan-2-yl (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propyl (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate;tetrahydrochloride
CID 158670973
methane;propan-2-yl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 159123861
ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 170738027
ethyl 2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 134182935
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate
CID 126961732
2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane
CID 143387020
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
CID 167008984
6-chloro-9-[3-[di(propan-2-yl)phosphorylmethoxy]propyl]purin-2-amine
CID 141106992
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine
CID 160868861

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate (CID 70986314) is [2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate is CCCOc1nc(N)nc2c1ncn2CCOCP(C)(=O)OCOC(=O)OC(C)C.
What is the InChIKey of [2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is YMVMSMOFCQFWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O7P/c1-5-7-26-15-13-14(20-16(18)21-15)22(9-19-13)6-8-25-11-30(4,24)28-10-27-17(23)29-12(2)3/h9,12H,5-8,10-11H2,1-4H3,(H2,18,20,21).
What are the key properties of [2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate?
[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 445.41 g/mol, XLogP of 2.62, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 70986314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).