[2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid

C24H32N5O11P — CID 147165937

IUPAC[2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
SMILESO=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCc5ccccc54)nc(OCCO)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H32N5O11P/c30-7-8-38-23-27-20(26-16-6-5-13-3-1-2-4-14(13)16)15-9-25-29(21(15)28-23)22-19(34)18(33)17(40-22)10-39-24(11-31,12-32)41(35,36)37/h1-4,9,16-19,22,30-34H,5-8,10-12H2,(H,26,27,28)(H2,35,36,37)/t16-,17-,18-,19-,22-/m1/s1
InChIKeyBWTQGNRWVJZMHP-ACMVSEJYSA-N
MW597.52 g/mol
LogP-1.21
Rot. Bonds12

About [2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid (PubChem CID 147165937) has the molecular formula C24H32N5O11P and a molecular weight of 597.52 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
PubChem CID147165937
Molecular FormulaC24H32N5O11P
Molecular Weight597.52 g/mol
Exact Mass597.18
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
SMILESO=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCc5ccccc54)nc(OCCO)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H32N5O11P/c30-7-8-38-23-27-20(26-16-6-5-13-3-1-2-4-14(13)16)15-9-25-29(21(15)28-23)22-19(34)18(33)17(40-22)10-39-24(11-31,12-32)41(35,36)37/h1-4,9,16-19,22,30-34H,5-8,10-12H2,(H,26,27,28)(H2,35,36,37)/t16-,17-,18-,19-,22-/m1/s1
InChIKeyBWTQGNRWVJZMHP-ACMVSEJYSA-N
XLogP-1.21
TPSA242.00 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.52
LogP ≤ 5-1.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid (CID 147165937) is [2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid is O=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCc5ccccc54)nc(OCCO)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
The InChIKey is BWTQGNRWVJZMHP-ACMVSEJYSA-N. The full InChI is InChI=1S/C24H32N5O11P/c30-7-8-38-23-27-20(26-16-6-5-13-3-1-2-4-14(13)16)15-9-25-29(21(15)28-23)22-19(34)18(33)17(40-22)10-39-24(11-31,12-32)41(35,36)37/h1-4,9,16-19,22,30-34H,5-8,10-12H2,(H,26,27,28)(H2,35,36,37)/t16-,17-,18-,19-,22-/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid has a molecular weight of 597.52 g/mol, XLogP of -1.21, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-(2-hydroxyethoxy)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 147165937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).