tert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate

C28H36N5O12PS — CID 10168953

IUPACtert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate
SMILESCC(C)(C)OC(=O)OCOP(=O)(COC1(Cn2cnc3c(Sc4ccc([N+](=O)[O-])cc4)ncnc32)CC1)OCOC(=O)OC(C)(C)C
InChIInChI=1S/C28H36N5O12PS/c1-26(2,3)44-24(34)39-16-42-46(38,43-17-40-25(35)45-27(4,5)6)18-41-28(11-12-28)13-32-15-31-21-22(32)29-14-30-23(21)47-20-9-7-19(8-10-20)33(36)37/h7-10,14-15H,11-13,16-18H2,1-6H3
InChIKeyLBYCWQRKQNERJG-UHFFFAOYSA-N
MW697.66 g/mol
LogP6.44
Rot. Bonds14

About tert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate

tert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate (PubChem CID 10168953) has the molecular formula C28H36N5O12PS and a molecular weight of 697.66 g/mol. Its IUPAC name is tert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate.

Molecular Properties

Compound Nametert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate
PubChem CID10168953
Molecular FormulaC28H36N5O12PS
Molecular Weight697.66 g/mol
Exact Mass697.18
IUPAC Nametert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate
SMILESCC(C)(C)OC(=O)OCOP(=O)(COC1(Cn2cnc3c(Sc4ccc([N+](=O)[O-])cc4)ncnc32)CC1)OCOC(=O)OC(C)(C)C
InChIInChI=1S/C28H36N5O12PS/c1-26(2,3)44-24(34)39-16-42-46(38,43-17-40-25(35)45-27(4,5)6)18-41-28(11-12-28)13-32-15-31-21-22(32)29-14-30-23(21)47-20-9-7-19(8-10-20)33(36)37/h7-10,14-15H,11-13,16-18H2,1-6H3
InChIKeyLBYCWQRKQNERJG-UHFFFAOYSA-N
XLogP6.44
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.66
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 10143058
[[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]-2-methylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 173082863
[1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid
CID 68979681
4-[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid
CID 87454751
[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid
CID 91479054
9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine
CID 58777433
1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid
CID 150044254
[[1-[(2-amino-6-butylpurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 11296203
[[1-[(2-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;(Z)-but-2-enedioic acid
CID 24864125
[2,2-dimethylpropanoyloxymethoxy-[[1-[[2-(propan-2-ylamino)purin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 11330557
[5-bromo-6-(4-nitrophenyl)sulfanylpyrimidin-4-yl]hydrazine
CID 114073888
9-[(Z)-3,4-difluoropent-2-enyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
CID 142815907

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate?
The IUPAC name of tert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate (CID 10168953) is tert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate.
What is the SMILES notation for tert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate?
The canonical SMILES for tert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate is CC(C)(C)OC(=O)OCOP(=O)(COC1(Cn2cnc3c(Sc4ccc([N+](=O)[O-])cc4)ncnc32)CC1)OCOC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate?
The InChIKey is LBYCWQRKQNERJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N5O12PS/c1-26(2,3)44-24(34)39-16-42-46(38,43-17-40-25(35)45-27(4,5)6)18-41-28(11-12-28)13-32-15-31-21-22(32)29-14-30-23(21)47-20-9-7-19(8-10-20)33(36)37/h7-10,14-15H,11-13,16-18H2,1-6H3.
What are the key properties of tert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate?
tert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate has a molecular weight of 697.66 g/mol, XLogP of 6.44, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2-methylpropan-2-yl)oxycarbonyloxymethoxy-[[1-[[6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxymethyl]phosphoryl]oxymethyl carbonate is sourced from PubChem (CID 10168953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).