[2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate

C13H17N5O7 — CID 70449513

IUPAC[2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate
SMILESCOC(=O)OCC(COC(=O)OC)OCn1cnc2c(N)ncnc21
InChIInChI=1S/C13H17N5O7/c1-21-12(19)23-3-8(4-24-13(20)22-2)25-7-18-6-17-9-10(14)15-5-16-11(9)18/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)
InChIKeyIPLFXWNXBKNZOF-UHFFFAOYSA-N
MW355.31 g/mol
LogP0.32
Rot. Bonds7

About [2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate

[2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate (PubChem CID 70449513) has the molecular formula C13H17N5O7 and a molecular weight of 355.31 g/mol. Its IUPAC name is [2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate
PubChem CID70449513
Molecular FormulaC13H17N5O7
Molecular Weight355.31 g/mol
Exact Mass355.11
IUPAC Name[2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate
SMILESCOC(=O)OCC(COC(=O)OC)OCn1cnc2c(N)ncnc21
InChIInChI=1S/C13H17N5O7/c1-21-12(19)23-3-8(4-24-13(20)22-2)25-7-18-6-17-9-10(14)15-5-16-11(9)18/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)
InChIKeyIPLFXWNXBKNZOF-UHFFFAOYSA-N
XLogP0.32
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.31
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

[2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate
CID 70450455
2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol
CID 14410788
[3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate
CID 67883597
methyl 4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
CID 585243
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
1-[(6-aminopurin-9-yl)methoxy]butan-2-yloxy-hydroxy-oxophosphanium
CID 173311728
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
2-methoxyethyl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
CID 5271673
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913
9-(3-methoxy-2-phosphanylpropyl)purin-6-amine
CID 57195073
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid
CID 144949236
[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880418

Frequently Asked Questions

What is the IUPAC name of [2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate?
The IUPAC name of [2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate (CID 70449513) is [2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate.
What is the SMILES notation for [2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate?
The canonical SMILES for [2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate is COC(=O)OCC(COC(=O)OC)OCn1cnc2c(N)ncnc21.
What is the InChIKey of [2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate?
The InChIKey is IPLFXWNXBKNZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O7/c1-21-12(19)23-3-8(4-24-13(20)22-2)25-7-18-6-17-9-10(14)15-5-16-11(9)18/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16).
What are the key properties of [2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate?
[2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate has a molecular weight of 355.31 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate is sourced from PubChem (CID 70449513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).