[[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid

C27H41ClN6O10P2 — CID 170719030

IUPAC[[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
SMILESC#CCOCCOCCOCCOCCNC(=O)C1CCCN1c1nc(Cl)nc2c1cnn2C1CCC(COP(O)CP(O)O)O1
InChIInChI=1S/C27H41ClN6O10P2/c1-2-9-39-11-13-41-15-16-42-14-12-40-10-7-29-26(35)22-4-3-8-33(22)24-21-17-30-34(25(21)32-27(28)31-24)23-6-5-20(44-23)18-43-46(38)19-45(36)37/h1,17,20,22-23,36-38H,3-16,18-19H2,(H,29,35)
InChIKeyJZKSWDYORDCDAK-UHFFFAOYSA-N
MW707.06 g/mol
LogP1.52
Rot. Bonds21

About [[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid

[[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid (PubChem CID 170719030) has the molecular formula C27H41ClN6O10P2 and a molecular weight of 707.06 g/mol. Its IUPAC name is [[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid.

Molecular Properties

Compound Name[[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
PubChem CID170719030
Molecular FormulaC27H41ClN6O10P2
Molecular Weight707.06 g/mol
Exact Mass706.20
IUPAC Name[[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
SMILESC#CCOCCOCCOCCOCCNC(=O)C1CCCN1c1nc(Cl)nc2c1cnn2C1CCC(COP(O)CP(O)O)O1
InChIInChI=1S/C27H41ClN6O10P2/c1-2-9-39-11-13-41-15-16-42-14-12-40-10-7-29-26(35)22-4-3-8-33(22)24-21-17-30-34(25(21)32-27(28)31-24)23-6-5-20(44-23)18-43-46(38)19-45(36)37/h1,17,20,22-23,36-38H,3-16,18-19H2,(H,29,35)
InChIKeyJZKSWDYORDCDAK-UHFFFAOYSA-N
XLogP1.52
TPSA192.01 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.06
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?
The IUPAC name of [[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid (CID 170719030) is [[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid.
What is the SMILES notation for [[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?
The canonical SMILES for [[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid is C#CCOCCOCCOCCOCCNC(=O)C1CCCN1c1nc(Cl)nc2c1cnn2C1CCC(COP(O)CP(O)O)O1.
What is the InChIKey of [[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?
The InChIKey is JZKSWDYORDCDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41ClN6O10P2/c1-2-9-39-11-13-41-15-16-42-14-12-40-10-7-29-26(35)22-4-3-8-33(22)24-21-17-30-34(25(21)32-27(28)31-24)23-6-5-20(44-23)18-43-46(38)19-45(36)37/h1,17,20,22-23,36-38H,3-16,18-19H2,(H,29,35).
What are the key properties of [[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?
[[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid has a molecular weight of 707.06 g/mol, XLogP of 1.52, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[6-chloro-4-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid is sourced from PubChem (CID 170719030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).