tert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate

C37H70N9O17P4- — CID 165163698

IUPACtert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate
SMILESCN1CCN(C)C1=NP(=O)(OCC1OCCC1OP(=O)(N=C1N(C)CCN1C)OCC1OCCC1OP(=O)(N=C1N(C)CCN1C)OCCCOP(=O)([O-])OC(C)(C)C)OC1CCOC1CO
InChIInChI=1S/C37H71N9O17P4/c1-37(2,3)63-67(51,52)57-21-10-20-56-64(48,38-34-41(4)14-15-42(34)5)61-29-12-23-54-32(29)26-59-66(50,40-36-45(8)18-19-46(36)9)62-30-13-24-55-33(30)27-58-65(49,39-35-43(6)16-17-44(35)7)60-28-11-22-53-31(28)25-47/h28-33,47H,10-27H2,1-9H3,(H,51,52)/p-1
InChIKeyAMVOVSYKAGWNPK-UHFFFAOYSA-M
MW1036.91 g/mol
LogP2.26
Rot. Bonds23

About tert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate

tert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate (PubChem CID 165163698) has the molecular formula C37H70N9O17P4- and a molecular weight of 1036.91 g/mol. Its IUPAC name is tert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate.

Molecular Properties

Compound Nametert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate
PubChem CID165163698
Molecular FormulaC37H70N9O17P4-
Molecular Weight1036.91 g/mol
Exact Mass1036.38
IUPAC Nametert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate
SMILESCN1CCN(C)C1=NP(=O)(OCC1OCCC1OP(=O)(N=C1N(C)CCN1C)OCC1OCCC1OP(=O)(N=C1N(C)CCN1C)OCCCOP(=O)([O-])OC(C)(C)C)OC1CCOC1CO
InChIInChI=1S/C37H71N9O17P4/c1-37(2,3)63-67(51,52)57-21-10-20-56-64(48,38-34-41(4)14-15-42(34)5)61-29-12-23-54-32(29)26-59-66(50,40-36-45(8)18-19-46(36)9)62-30-13-24-55-33(30)27-58-65(49,39-35-43(6)16-17-44(35)7)60-28-11-22-53-31(28)25-47/h28-33,47H,10-27H2,1-9H3,(H,51,52)/p-1
InChIKeyAMVOVSYKAGWNPK-UHFFFAOYSA-M
XLogP2.26
TPSA269.62 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.91
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate?
The IUPAC name of tert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate (CID 165163698) is tert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate.
What is the SMILES notation for tert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate?
The canonical SMILES for tert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate is CN1CCN(C)C1=NP(=O)(OCC1OCCC1OP(=O)(N=C1N(C)CCN1C)OCC1OCCC1OP(=O)(N=C1N(C)CCN1C)OCCCOP(=O)([O-])OC(C)(C)C)OC1CCOC1CO.
What is the InChIKey of tert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate?
The InChIKey is AMVOVSYKAGWNPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H71N9O17P4/c1-37(2,3)63-67(51,52)57-21-10-20-56-64(48,38-34-41(4)14-15-42(34)5)61-29-12-23-54-32(29)26-59-66(50,40-36-45(8)18-19-46(36)9)62-30-13-24-55-33(30)27-58-65(49,39-35-43(6)16-17-44(35)7)60-28-11-22-53-31(28)25-47/h28-33,47H,10-27H2,1-9H3,(H,51,52)/p-1.
What are the key properties of tert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate?
tert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate has a molecular weight of 1036.91 g/mol, XLogP of 2.26, 23 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxypropyl phosphate is sourced from PubChem (CID 165163698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).