[(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate

C20H32N5O11P — CID 163197521

IUPAC[(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate
SMILESCOCNc1ncnc2c1ncn2CCOCP(=O)(OCOC(=O)O)OC(OC(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C20H32N5O11P/c1-13(2)20(14(3)4,35-19(28)29)36-37(30,34-11-33-18(26)27)12-32-7-6-25-9-23-15-16(24-10-31-5)21-8-22-17(15)25/h8-9,13-14H,6-7,10-12H2,1-5H3,(H,26,27)(H,28,29)(H,21,22,24)
InChIKeyQBHCHPAQRNVOOZ-UHFFFAOYSA-N
MW549.47 g/mol
LogP3.40
Rot. Bonds16

About [(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate

[(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate (PubChem CID 163197521) has the molecular formula C20H32N5O11P and a molecular weight of 549.47 g/mol. Its IUPAC name is [(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate.

Molecular Properties

Compound Name[(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate
PubChem CID163197521
Molecular FormulaC20H32N5O11P
Molecular Weight549.47 g/mol
Exact Mass549.18
IUPAC Name[(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate
SMILESCOCNc1ncnc2c1ncn2CCOCP(=O)(OCOC(=O)O)OC(OC(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C20H32N5O11P/c1-13(2)20(14(3)4,35-19(28)29)36-37(30,34-11-33-18(26)27)12-32-7-6-25-9-23-15-16(24-10-31-5)21-8-22-17(15)25/h8-9,13-14H,6-7,10-12H2,1-5H3,(H,26,27)(H,28,29)(H,21,22,24)
InChIKeyQBHCHPAQRNVOOZ-UHFFFAOYSA-N
XLogP3.40
TPSA202.68 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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

[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)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate
CID 163197519
[[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 45265908
methyl-[2-[6-(3-methylbutoxycarbamoyl)purin-9-yl]ethoxymethoxy]phosphinic acid
CID 141190274
[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate
CID 24779748
ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 24905665
[[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 125387216
N-[4-[[9-(2-methoxyethyl)purin-6-yl]amino]phenyl]acetamide
CID 155799343
9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 134309612

Frequently Asked Questions

What is the IUPAC name of [(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate?
The IUPAC name of [(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate (CID 163197521) is [(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate.
What is the SMILES notation for [(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate?
The canonical SMILES for [(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate is COCNc1ncnc2c1ncn2CCOCP(=O)(OCOC(=O)O)OC(OC(=O)O)(C(C)C)C(C)C.
What is the InChIKey of [(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate?
The InChIKey is QBHCHPAQRNVOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N5O11P/c1-13(2)20(14(3)4,35-19(28)29)36-37(30,34-11-33-18(26)27)12-32-7-6-25-9-23-15-16(24-10-31-5)21-8-22-17(15)25/h8-9,13-14H,6-7,10-12H2,1-5H3,(H,26,27)(H,28,29)(H,21,22,24).
What are the key properties of [(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate?
[(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate has a molecular weight of 549.47 g/mol, XLogP of 3.40, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-carboxyoxy-2,4-dimethylpentan-3-yl)oxy-[2-[6-(methoxymethylamino)purin-9-yl]ethoxymethyl]phosphoryl]oxymethyl hydrogen carbonate is sourced from PubChem (CID 163197521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).