[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate

C26H42N5O12P — CID 14862072

IUPAC[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate
SMILESCCOP(=O)(COC(COC(C)=O)COn1cnc2c(OC)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc21)OCC
InChIInChI=1S/C26H42N5O12P/c1-11-40-44(35,41-12-2)16-38-18(13-37-17(3)32)14-39-30-15-27-19-20(30)28-22(29-21(19)36-10)31(23(33)42-25(4,5)6)24(34)43-26(7,8)9/h15,18H,11-14,16H2,1-10H3
InChIKeyGSXWLWGWOUERRZ-UHFFFAOYSA-N
MW647.62 g/mol
LogP4.11
Rot. Bonds14

About [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate

[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate (PubChem CID 14862072) has the molecular formula C26H42N5O12P and a molecular weight of 647.62 g/mol. Its IUPAC name is [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate.

Molecular Properties

Compound Name[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate
PubChem CID14862072
Molecular FormulaC26H42N5O12P
Molecular Weight647.62 g/mol
Exact Mass647.26
IUPAC Name[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate
SMILESCCOP(=O)(COC(COC(C)=O)COn1cnc2c(OC)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc21)OCC
InChIInChI=1S/C26H42N5O12P/c1-11-40-44(35,41-12-2)16-38-18(13-37-17(3)32)14-39-30-15-27-19-20(30)28-22(29-21(19)36-10)31(23(33)42-25(4,5)6)24(34)43-26(7,8)9/h15,18H,11-14,16H2,1-10H3
InChIKeyGSXWLWGWOUERRZ-UHFFFAOYSA-N
XLogP4.11
TPSA188.96 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.62
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate with MolForge

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Related Compounds

2-(2-Amino-6-methoxy-purin-9-yl)oxyethoxymethylphosphonic acid
CID 3011011
tert-butyl N-[9-[(Z)-4-diethoxyphosphorylbut-3-enoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10053775
[[1-[(2-Amino-6-ethoxypurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 10144624
(E)-2-[di-(t-butoxycarbonyl)]amino-9-[4-(diisopropoxyphosphoryl)but-3-enyloxy]-6-methoxypurine
CID 10348554
[3-Acetyloxy-2-[(2-amino-6-propan-2-yloxypurin-9-yl)methoxy]propyl] acetate
CID 14180261
2-[Bis-(t-butoxycarbonyl)amino]-9-hydroxy-6-methoxypurine
CID 14523966
tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 14523967
N-[7-[1,3-di(propan-2-yloxy)propan-2-yloxymethyl]-6-methoxypurin-2-yl]acetamide
CID 15167671
[2-[(2-Amino-6-propan-2-yloxypurin-9-yl)methoxy]-3-propan-2-yloxypropyl] acetate
CID 15595407
tert-butyl N-[9-[3-(ethoxymethoxy)propoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 19789729
tert-butyl N-[6-methoxy-9-[3-(propan-2-yloxymethoxy)propoxy]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 19789736
3-(2-Amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol
CID 19795187

Frequently Asked Questions

What is the IUPAC name of [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate?
The IUPAC name of [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate (CID 14862072) is [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate.
What is the SMILES notation for [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate?
The canonical SMILES for [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate is CCOP(=O)(COC(COC(C)=O)COn1cnc2c(OC)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc21)OCC.
What is the InChIKey of [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate?
The InChIKey is GSXWLWGWOUERRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N5O12P/c1-11-40-44(35,41-12-2)16-38-18(13-37-17(3)32)14-39-30-15-27-19-20(30)28-22(29-21(19)36-10)31(23(33)42-25(4,5)6)24(34)43-26(7,8)9/h15,18H,11-14,16H2,1-10H3.
What are the key properties of [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate?
[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate has a molecular weight of 647.62 g/mol, XLogP of 4.11, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxypurin-9-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate is sourced from PubChem (CID 14862072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).