bis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium

C32H32N10O5PS2+ — CID 68981058

IUPACbis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium
SMILESNc1nc(Sc2ccccc2)c2ncn(CC3(OCO[P+](=O)OCOC4(Cn5cnc6c(Sc7ccccc7)nc(N)nc65)CC4)CC3)c2n1
InChIInChI=1S/C32H32N10O5PS2/c33-29-37-25-23(27(39-29)49-21-7-3-1-4-8-21)35-17-41(25)15-31(11-12-31)44-19-46-48(43)47-20-45-32(13-14-32)16-42-18-36-24-26(42)38-30(34)40-28(24)50-22-9-5-2-6-10-22/h1-10,17-18H,11-16,19-20H2,(H2,33,37,39)(H2,34,38,40)/q+1
InChIKeyADYSTZGZOASFNZ-UHFFFAOYSA-N
MW731.78 g/mol
LogP5.84
Rot. Bonds16

About bis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium

bis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium (PubChem CID 68981058) has the molecular formula C32H32N10O5PS2+ and a molecular weight of 731.78 g/mol. Its IUPAC name is bis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium
PubChem CID68981058
Molecular FormulaC32H32N10O5PS2+
Molecular Weight731.78 g/mol
Exact Mass731.17
IUPAC Namebis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium
SMILESNc1nc(Sc2ccccc2)c2ncn(CC3(OCO[P+](=O)OCOC4(Cn5cnc6c(Sc7ccccc7)nc(N)nc65)CC4)CC3)c2n1
InChIInChI=1S/C32H32N10O5PS2/c33-29-37-25-23(27(39-29)49-21-7-3-1-4-8-21)35-17-41(25)15-31(11-12-31)44-19-46-48(43)47-20-45-32(13-14-32)16-42-18-36-24-26(42)38-30(34)40-28(24)50-22-9-5-2-6-10-22/h1-10,17-18H,11-16,19-20H2,(H2,33,37,39)(H2,34,38,40)/q+1
InChIKeyADYSTZGZOASFNZ-UHFFFAOYSA-N
XLogP5.84
TPSA193.23 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.78
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium?
The IUPAC name of bis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium (CID 68981058) is bis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium.
What is the SMILES notation for bis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium?
The canonical SMILES for bis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium is Nc1nc(Sc2ccccc2)c2ncn(CC3(OCO[P+](=O)OCOC4(Cn5cnc6c(Sc7ccccc7)nc(N)nc65)CC4)CC3)c2n1.
What is the InChIKey of bis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium?
The InChIKey is ADYSTZGZOASFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N10O5PS2/c33-29-37-25-23(27(39-29)49-21-7-3-1-4-8-21)35-17-41(25)15-31(11-12-31)44-19-46-48(43)47-20-45-32(13-14-32)16-42-18-36-24-26(42)38-30(34)40-28(24)50-22-9-5-2-6-10-22/h1-10,17-18H,11-16,19-20H2,(H2,33,37,39)(H2,34,38,40)/q+1.
What are the key properties of bis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium?
bis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium has a molecular weight of 731.78 g/mol, XLogP of 5.84, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-[(2-amino-6-phenylsulfanylpurin-9-yl)methyl]cyclopropyl]oxymethoxy]-oxophosphanium is sourced from PubChem (CID 68981058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).