2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate

C37H58N7O13P — CID 167013847

IUPAC2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate
SMILESCCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(NC(=O)OCCOC(=O)c3oc(=O)oc3C)ncnc21)NC(C)(C)C(=O)OCCCCCC
InChIInChI=1S/C37H58N7O13P/c1-9-11-13-15-17-52-32(46)36(5,6)42-58(50,43-37(7,8)33(47)53-18-16-14-12-10-2)24-55-25(3)21-44-23-40-27-29(38-22-39-30(27)44)41-34(48)54-20-19-51-31(45)28-26(4)56-35(49)57-28/h22-23,25H,9-21,24H2,1-8H3,(H2,42,43,50)(H,38,39,41,48)/t25-/m1/s1
InChIKeyXPVCQOBLMMMFDZ-RUZDIDTESA-N
MW839.88 g/mol
LogP5.63
Rot. Bonds26

About 2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate

2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate (PubChem CID 167013847) has the molecular formula C37H58N7O13P and a molecular weight of 839.88 g/mol. Its IUPAC name is 2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate.

Molecular Properties

Compound Name2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate
PubChem CID167013847
Molecular FormulaC37H58N7O13P
Molecular Weight839.88 g/mol
Exact Mass839.38
IUPAC Name2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate
SMILESCCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(NC(=O)OCCOC(=O)c3oc(=O)oc3C)ncnc21)NC(C)(C)C(=O)OCCCCCC
InChIInChI=1S/C37H58N7O13P/c1-9-11-13-15-17-52-32(46)36(5,6)42-58(50,43-37(7,8)33(47)53-18-16-14-12-10-2)24-55-25(3)21-44-23-40-27-29(38-22-39-30(27)44)41-34(48)54-20-19-51-31(45)28-26(4)56-35(49)57-28/h22-23,25H,9-21,24H2,1-8H3,(H2,42,43,50)(H,38,39,41,48)/t25-/m1/s1
InChIKeyXPVCQOBLMMMFDZ-RUZDIDTESA-N
XLogP5.63
TPSA254.54 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.88
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate with MolForge

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Related Compounds

hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate
CID 162724659
hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate
CID 162724754
hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one
CID 165091056
hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 162724718
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;heptyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-heptoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;heptyl 2-chloro-2-methylpropanoate
CID 165082969
hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
CID 137360775
(3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid
CID 126568989
(3S)-3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid
CID 126568789
(3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid
CID 126568991
(3R)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid
CID 126568970
hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
CID 162724833
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-butoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;butyl 2-chloro-2-methylpropanoate
CID 165002261

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate?
The IUPAC name of 2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate (CID 167013847) is 2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate.
What is the SMILES notation for 2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate?
The canonical SMILES for 2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate is CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(NC(=O)OCCOC(=O)c3oc(=O)oc3C)ncnc21)NC(C)(C)C(=O)OCCCCCC.
What is the InChIKey of 2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate?
The InChIKey is XPVCQOBLMMMFDZ-RUZDIDTESA-N. The full InChI is InChI=1S/C37H58N7O13P/c1-9-11-13-15-17-52-32(46)36(5,6)42-58(50,43-37(7,8)33(47)53-18-16-14-12-10-2)24-55-25(3)21-44-23-40-27-29(38-22-39-30(27)44)41-34(48)54-20-19-51-31(45)28-26(4)56-35(49)57-28/h22-23,25H,9-21,24H2,1-8H3,(H2,42,43,50)(H,38,39,41,48)/t25-/m1/s1.
What are the key properties of 2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate?
2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate has a molecular weight of 839.88 g/mol, XLogP of 5.63, 26 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[(2R)-2-[bis[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphorylmethoxy]propyl]purin-6-yl]carbamoyloxy]ethyl 5-methyl-2-oxo-1,3-dioxole-4-carboxylate is sourced from PubChem (CID 167013847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).