[2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate

C19H29N5O7 — CID 70450455

IUPAC[2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate
SMILESCCCCOC(=O)OCC(COC(=O)OCCCC)OCn1cnc2c(N)ncnc21
InChIInChI=1S/C19H29N5O7/c1-3-5-7-27-18(25)29-9-14(10-30-19(26)28-8-6-4-2)31-13-24-12-23-15-16(20)21-11-22-17(15)24/h11-12,14H,3-10,13H2,1-2H3,(H2,20,21,22)
InChIKeyXWPGJVXQVQDKME-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.66
Rot. Bonds13

About [2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate

[2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate (PubChem CID 70450455) has the molecular formula C19H29N5O7 and a molecular weight of 439.47 g/mol. Its IUPAC name is [2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate.

Molecular Properties

Compound Name[2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate
PubChem CID70450455
Molecular FormulaC19H29N5O7
Molecular Weight439.47 g/mol
Exact Mass439.21
IUPAC Name[2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate
SMILESCCCCOC(=O)OCC(COC(=O)OCCCC)OCn1cnc2c(N)ncnc21
InChIInChI=1S/C19H29N5O7/c1-3-5-7-27-18(25)29-9-14(10-30-19(26)28-8-6-4-2)31-13-24-12-23-15-16(20)21-11-22-17(15)24/h11-12,14H,3-10,13H2,1-2H3,(H2,20,21,22)
InChIKeyXWPGJVXQVQDKME-UHFFFAOYSA-N
XLogP2.66
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate
CID 70449513
2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol
CID 14410788
9-nonylpurin-6-amine
CID 3816519
1-[(6-aminopurin-9-yl)methoxy]butan-2-yloxy-hydroxy-oxophosphanium
CID 173311728
[3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate
CID 67883597
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butyl carbonate
CID 156664959
3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol
CID 70306158
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butyl carbonate;[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butyl carbonate;[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butyl carbonate;[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl propyl carbonate;[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl propyl carbonate;[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl propyl carbonate
CID 162068947
CID 69303040
CID 69303040
butyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 166551597
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate
CID 142349884

Frequently Asked Questions

What is the IUPAC name of [2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate?
The IUPAC name of [2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate (CID 70450455) is [2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate.
What is the SMILES notation for [2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate?
The canonical SMILES for [2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate is CCCCOC(=O)OCC(COC(=O)OCCCC)OCn1cnc2c(N)ncnc21.
What is the InChIKey of [2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate?
The InChIKey is XWPGJVXQVQDKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O7/c1-3-5-7-27-18(25)29-9-14(10-30-19(26)28-8-6-4-2)31-13-24-12-23-15-16(20)21-11-22-17(15)24/h11-12,14H,3-10,13H2,1-2H3,(H2,20,21,22).
What are the key properties of [2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate?
[2-[(6-aminopurin-9-yl)methoxy]-3-butoxycarbonyloxypropyl] butyl carbonate has a molecular weight of 439.47 g/mol, XLogP of 2.66, 13 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-butoxycarbonyloxypropyl] butyl carbonate is sourced from PubChem (CID 70450455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).