[5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid

C31H41ClN5O8PS — CID 170719316

IUPAC[5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
SMILESC#CCOCCOCCOCCOCCOc1ccc(C2CN(c3nc(Cl)nc4c3cnn4C3CCC(CSCP(O)O)O3)C2)cc1
InChIInChI=1S/C31H41ClN5O8PS/c1-2-9-40-10-11-41-12-13-42-14-15-43-16-17-44-25-5-3-23(4-6-25)24-19-36(20-24)29-27-18-33-37(30(27)35-31(32)34-29)28-8-7-26(45-28)21-47-22-46(38)39/h1,3-6,18,24,26,28,38-39H,7-17,19-22H2
InChIKeyHXRNCOMBXNWSFG-UHFFFAOYSA-N
MW710.19 g/mol
LogP3.83
Rot. Bonds21

About [5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid

[5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid (PubChem CID 170719316) has the molecular formula C31H41ClN5O8PS and a molecular weight of 710.19 g/mol. Its IUPAC name is [5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid.

Molecular Properties

Compound Name[5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
PubChem CID170719316
Molecular FormulaC31H41ClN5O8PS
Molecular Weight710.19 g/mol
Exact Mass709.21
IUPAC Name[5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
SMILESC#CCOCCOCCOCCOCCOc1ccc(C2CN(c3nc(Cl)nc4c3cnn4C3CCC(CSCP(O)O)O3)C2)cc1
InChIInChI=1S/C31H41ClN5O8PS/c1-2-9-40-10-11-41-12-13-42-14-15-43-16-17-44-25-5-3-23(4-6-25)24-19-36(20-24)29-27-18-33-37(30(27)35-31(32)34-29)28-8-7-26(45-28)21-47-22-46(38)39/h1,3-6,18,24,26,28,38-39H,7-17,19-22H2
InChIKeyHXRNCOMBXNWSFG-UHFFFAOYSA-N
XLogP3.83
TPSA142.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.19
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
The IUPAC name of [5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid (CID 170719316) is [5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid.
What is the SMILES notation for [5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
The canonical SMILES for [5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid is C#CCOCCOCCOCCOCCOc1ccc(C2CN(c3nc(Cl)nc4c3cnn4C3CCC(CSCP(O)O)O3)C2)cc1.
What is the InChIKey of [5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
The InChIKey is HXRNCOMBXNWSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN5O8PS/c1-2-9-40-10-11-41-12-13-42-14-15-43-16-17-44-25-5-3-23(4-6-25)24-19-36(20-24)29-27-18-33-37(30(27)35-31(32)34-29)28-8-7-26(45-28)21-47-22-46(38)39/h1,3-6,18,24,26,28,38-39H,7-17,19-22H2.
What are the key properties of [5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
[5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid has a molecular weight of 710.19 g/mol, XLogP of 3.83, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid is sourced from PubChem (CID 170719316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).