1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid

C22H27ClN5O8PS — CID 153359001

IUPAC1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid
SMILESCCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H27ClN5O8PS/c1-2-16(37(31,32)33)38(34,35)10-15-17(29)18(30)21(36-15)28-20-13(9-24-28)19(26-22(23)27-20)25-14-8-7-11-5-3-4-6-12(11)14/h3-6,9,14-18,21,29-30H,2,7-8,10H2,1H3,(H,25,26,27)(H2,31,32,33)/t14?,15-,16?,17-,18-,21-/m1/s1
InChIKeyWYARBDJGMJITOY-AOLCQSGOSA-N
MW587.98 g/mol
LogP1.53
Rot. Bonds8

About 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid

1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid (PubChem CID 153359001) has the molecular formula C22H27ClN5O8PS and a molecular weight of 587.98 g/mol. Its IUPAC name is 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid.

Molecular Properties

Compound Name1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid
PubChem CID153359001
Molecular FormulaC22H27ClN5O8PS
Molecular Weight587.98 g/mol
Exact Mass587.10
IUPAC Name1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid
SMILESCCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H27ClN5O8PS/c1-2-16(37(31,32)33)38(34,35)10-15-17(29)18(30)21(36-15)28-20-13(9-24-28)19(26-22(23)27-20)25-14-8-7-11-5-3-4-6-12(11)14/h3-6,9,14-18,21,29-30H,2,7-8,10H2,1H3,(H,25,26,27)(H2,31,32,33)/t14?,15-,16?,17-,18-,21-/m1/s1
InChIKeyWYARBDJGMJITOY-AOLCQSGOSA-N
XLogP1.53
TPSA196.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.98
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid?
The IUPAC name of 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid (CID 153359001) is 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid.
What is the SMILES notation for 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid?
The canonical SMILES for 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid is CCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid?
The InChIKey is WYARBDJGMJITOY-AOLCQSGOSA-N. The full InChI is InChI=1S/C22H27ClN5O8PS/c1-2-16(37(31,32)33)38(34,35)10-15-17(29)18(30)21(36-15)28-20-13(9-24-28)19(26-22(23)27-20)25-14-8-7-11-5-3-4-6-12(11)14/h3-6,9,14-18,21,29-30H,2,7-8,10H2,1H3,(H,25,26,27)(H2,31,32,33)/t14?,15-,16?,17-,18-,21-/m1/s1.
What are the key properties of 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid?
1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid has a molecular weight of 587.98 g/mol, XLogP of 1.53, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid is sourced from PubChem (CID 153359001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).