[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid

C24H36ClN4O8P — CID 153359037

IUPAC[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid
SMILESCC(CN1CCOCC1)(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C24H36ClN4O8P/c1-24(38(32,33)34,14-28-8-10-35-11-9-28)36-13-18-20(30)21(31)23(37-18)29-7-6-16-17(12-19(25)27-22(16)29)26-15-4-2-3-5-15/h6-7,12,15,18,20-21,23,30-31H,2-5,8-11,13-14H2,1H3,(H,26,27)(H2,32,33,34)/t18-,20-,21-,23-,24?/m1/s1
InChIKeyUTQVTUAXOGGLSQ-UHDYJPHVSA-N
MW575.00 g/mol
LogP1.91
Rot. Bonds9

About [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid (PubChem CID 153359037) has the molecular formula C24H36ClN4O8P and a molecular weight of 575.00 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid
PubChem CID153359037
Molecular FormulaC24H36ClN4O8P
Molecular Weight575.00 g/mol
Exact Mass574.20
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid
SMILESCC(CN1CCOCC1)(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C24H36ClN4O8P/c1-24(38(32,33)34,14-28-8-10-35-11-9-28)36-13-18-20(30)21(31)23(37-18)29-7-6-16-17(12-19(25)27-22(16)29)26-15-4-2-3-5-15/h6-7,12,15,18,20-21,23,30-31H,2-5,8-11,13-14H2,1H3,(H,26,27)(H2,32,33,34)/t18-,20-,21-,23-,24?/m1/s1
InChIKeyUTQVTUAXOGGLSQ-UHDYJPHVSA-N
XLogP1.91
TPSA158.77 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.00
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-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-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid (CID 153359037) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid is CC(CN1CCOCC1)(OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid?
The InChIKey is UTQVTUAXOGGLSQ-UHDYJPHVSA-N. The full InChI is InChI=1S/C24H36ClN4O8P/c1-24(38(32,33)34,14-28-8-10-35-11-9-28)36-13-18-20(30)21(31)23(37-18)29-7-6-16-17(12-19(25)27-22(16)29)26-15-4-2-3-5-15/h6-7,12,15,18,20-21,23,30-31H,2-5,8-11,13-14H2,1H3,(H,26,27)(H2,32,33,34)/t18-,20-,21-,23-,24?/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid has a molecular weight of 575.00 g/mol, XLogP of 1.91, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-morpholin-4-ylpropan-2-yl]phosphonic acid is sourced from PubChem (CID 153359037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).