[[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate

C19H30N5O9P — CID 97305124

IUPAC[[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Nc1ncnc2c1ncn2CCO[C@@H](O)OP(=O)(O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C19H30N5O9P/c1-18(2,3)15(25)23-13-12-14(21-9-20-13)24(10-22-12)7-8-30-17(27)33-34(28,29)32-11-31-16(26)19(4,5)6/h9-10,17,27H,7-8,11H2,1-6H3,(H,28,29)(H,20,21,23,25)/t17-/m1/s1
InChIKeyBMVFFNMPLJLFMU-QGZVFWFLSA-N
MW503.45 g/mol
LogP1.78
Rot. Bonds10

About [[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 97305124) has the molecular formula C19H30N5O9P and a molecular weight of 503.45 g/mol. Its IUPAC name is [[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID97305124
Molecular FormulaC19H30N5O9P
Molecular Weight503.45 g/mol
Exact Mass503.18
IUPAC Name[[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Nc1ncnc2c1ncn2CCO[C@@H](O)OP(=O)(O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C19H30N5O9P/c1-18(2,3)15(25)23-13-12-14(21-9-20-13)24(10-22-12)7-8-30-17(27)33-34(28,29)32-11-31-16(26)19(4,5)6/h9-10,17,27H,7-8,11H2,1-6H3,(H,28,29)(H,20,21,23,25)/t17-/m1/s1
InChIKeyBMVFFNMPLJLFMU-QGZVFWFLSA-N
XLogP1.78
TPSA184.22 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-(6-aminopurin-9-yl)ethoxymethyl-methylphosphinic acid
CID 157352579
2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid
CID 25157574
bis([2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate);decanedioic acid
CID 57381205
[(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 102155655
N-[4-[[9-(2-methoxyethyl)purin-6-yl]amino]phenyl]acetamide
CID 155799343
[[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 46184193
2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 10363787
2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium
CID 141232323
[(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate
CID 163197521
N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide
CID 10934447
methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid
CID 141190274

Frequently Asked Questions

What is the IUPAC name of [[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 97305124) is [[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)Nc1ncnc2c1ncn2CCO[C@@H](O)OP(=O)(O)OCOC(=O)C(C)(C)C.
What is the InChIKey of [[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is BMVFFNMPLJLFMU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H30N5O9P/c1-18(2,3)15(25)23-13-12-14(21-9-20-13)24(10-22-12)7-8-30-17(27)33-34(28,29)32-11-31-16(26)19(4,5)6/h9-10,17,27H,7-8,11H2,1-6H3,(H,28,29)(H,20,21,23,25)/t17-/m1/s1.
What are the key properties of [[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 503.45 g/mol, XLogP of 1.78, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 97305124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).