[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid

C22H27ClN5O7P — CID 153359067

IUPAC[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid
SMILESO=P(O)(O)[C@H](Cc1ccccc1)OC[C@H]1O[C@@H](n2ncc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H27ClN5O7P/c23-22-26-19(24-9-13-6-7-13)14-10-25-28(20(14)27-22)21-18(30)17(29)15(35-21)11-34-16(36(31,32)33)8-12-4-2-1-3-5-12/h1-5,10,13,15-18,21,29-30H,6-9,11H2,(H,24,26,27)(H2,31,32,33)/t15-,16-,17-,18-,21-/m1/s1
InChIKeyQKWBZIVFDSTNGL-PDOZGGDVSA-N
MW539.91 g/mol
LogP1.68
Rot. Bonds10

About [(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid

[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid (PubChem CID 153359067) has the molecular formula C22H27ClN5O7P and a molecular weight of 539.91 g/mol. Its IUPAC name is [(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid
PubChem CID153359067
Molecular FormulaC22H27ClN5O7P
Molecular Weight539.91 g/mol
Exact Mass539.13
IUPAC Name[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid
SMILESO=P(O)(O)[C@H](Cc1ccccc1)OC[C@H]1O[C@@H](n2ncc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H27ClN5O7P/c23-22-26-19(24-9-13-6-7-13)14-10-25-28(20(14)27-22)21-18(30)17(29)15(35-21)11-34-16(36(31,32)33)8-12-4-2-1-3-5-12/h1-5,10,13,15-18,21,29-30H,6-9,11H2,(H,24,26,27)(H2,31,32,33)/t15-,16-,17-,18-,21-/m1/s1
InChIKeyQKWBZIVFDSTNGL-PDOZGGDVSA-N
XLogP1.68
TPSA172.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.91
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?
The IUPAC name of [(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid (CID 153359067) is [(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid.
What is the SMILES notation for [(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?
The canonical SMILES for [(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid is O=P(O)(O)[C@H](Cc1ccccc1)OC[C@H]1O[C@@H](n2ncc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?
The InChIKey is QKWBZIVFDSTNGL-PDOZGGDVSA-N. The full InChI is InChI=1S/C22H27ClN5O7P/c23-22-26-19(24-9-13-6-7-13)14-10-25-28(20(14)27-22)21-18(30)17(29)15(35-21)11-34-16(36(31,32)33)8-12-4-2-1-3-5-12/h1-5,10,13,15-18,21,29-30H,6-9,11H2,(H,24,26,27)(H2,31,32,33)/t15-,16-,17-,18-,21-/m1/s1.
What are the key properties of [(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?
[(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid has a molecular weight of 539.91 g/mol, XLogP of 1.68, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 153359067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).