[5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid

C20H23ClN5O3PS — CID 142587083

IUPAC[5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
SMILESOP(O)CSCC1CCC(n2ncc3c(NC4Cc5ccccc5C4)nc(Cl)nc32)O1
InChIInChI=1S/C20H23ClN5O3PS/c21-20-24-18(23-14-7-12-3-1-2-4-13(12)8-14)16-9-22-26(19(16)25-20)17-6-5-15(29-17)10-31-11-30(27)28/h1-4,9,14-15,17,27-28H,5-8,10-11H2,(H,23,24,25)
InChIKeyAXRGFURAFFDOCR-UHFFFAOYSA-N
MW479.93 g/mol
LogP3.72
Rot. Bonds7

About [5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid

[5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid (PubChem CID 142587083) has the molecular formula C20H23ClN5O3PS and a molecular weight of 479.93 g/mol. Its IUPAC name is [5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid.

Molecular Properties

Compound Name[5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
PubChem CID142587083
Molecular FormulaC20H23ClN5O3PS
Molecular Weight479.93 g/mol
Exact Mass479.09
IUPAC Name[5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
SMILESOP(O)CSCC1CCC(n2ncc3c(NC4Cc5ccccc5C4)nc(Cl)nc32)O1
InChIInChI=1S/C20H23ClN5O3PS/c21-20-24-18(23-14-7-12-3-1-2-4-13(12)8-14)16-9-22-26(19(16)25-20)17-6-5-15(29-17)10-31-11-30(27)28/h1-4,9,14-15,17,27-28H,5-8,10-11H2,(H,23,24,25)
InChIKeyAXRGFURAFFDOCR-UHFFFAOYSA-N
XLogP3.72
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.93
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
The IUPAC name of [5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid (CID 142587083) is [5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid.
What is the SMILES notation for [5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
The canonical SMILES for [5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid is OP(O)CSCC1CCC(n2ncc3c(NC4Cc5ccccc5C4)nc(Cl)nc32)O1.
What is the InChIKey of [5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
The InChIKey is AXRGFURAFFDOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN5O3PS/c21-20-24-18(23-14-7-12-3-1-2-4-13(12)8-14)16-9-22-26(19(16)25-20)17-6-5-15(29-17)10-31-11-30(27)28/h1-4,9,14-15,17,27-28H,5-8,10-11H2,(H,23,24,25).
What are the key properties of [5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
[5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid has a molecular weight of 479.93 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid is sourced from PubChem (CID 142587083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).