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 hydrogen phosphate

C37H71N9O17P4 — CID 165163699

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 hydrogen 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)
InChIKeyAMVOVSYKAGWNPK-UHFFFAOYSA-N
MW1037.92 g/mol
LogP2.90
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 hydrogen 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 hydrogen phosphate (PubChem CID 165163699) has the molecular formula C37H71N9O17P4 and a molecular weight of 1037.92 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 hydrogen 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 hydrogen phosphate
PubChem CID165163699
Molecular FormulaC37H71N9O17P4
Molecular Weight1037.92 g/mol
Exact Mass1037.39
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 hydrogen 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)
InChIKeyAMVOVSYKAGWNPK-UHFFFAOYSA-N
XLogP2.90
TPSA266.79 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.92
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 hydrogen 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 hydrogen 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 hydrogen phosphate (CID 165163699) 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 hydrogen 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 hydrogen 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 hydrogen 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 hydrogen phosphate?
The InChIKey is AMVOVSYKAGWNPK-UHFFFAOYSA-N. 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).
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 hydrogen 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 hydrogen phosphate has a molecular weight of 1037.92 g/mol, XLogP of 2.90, 23 rotatable bonds, 2 hydrogen bond donors, and 16 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 hydrogen phosphate is sourced from PubChem (CID 165163699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).