(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol

C19H22ClN5O4 — CID 166124085

IUPAC(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C19H22ClN5O4/c1-2-19(28)13(9-26)29-17(14(19)27)25-16-12(6-21-25)15(22-18(20)23-16)24-7-10-4-3-5-11(10)8-24/h1,6,10-11,13-14,17,26-28H,3-5,7-9H2/t10-,11+,13-,14+,17-,19-/m1/s1
InChIKeyKEJWZGVHVBZERO-IGHDHQPTSA-N
MW419.87 g/mol
LogP0.33
Rot. Bonds3

About (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 166124085) has the molecular formula C19H22ClN5O4 and a molecular weight of 419.87 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID166124085
Molecular FormulaC19H22ClN5O4
Molecular Weight419.87 g/mol
Exact Mass419.14
IUPAC Name(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)nc(Cl)nc32)[C@@H]1O
InChIInChI=1S/C19H22ClN5O4/c1-2-19(28)13(9-26)29-17(14(19)27)25-16-12(6-21-25)15(22-18(20)23-16)24-7-10-4-3-5-11(10)8-24/h1,6,10-11,13-14,17,26-28H,3-5,7-9H2/t10-,11+,13-,14+,17-,19-/m1/s1
InChIKeyKEJWZGVHVBZERO-IGHDHQPTSA-N
XLogP0.33
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 171471755
[(2S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-4-acetyloxy-3-methylideneoxolan-2-yl]methyl benzoate
CID 167190910
2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
CID 153300986
(2R,3R,4S,5R)-2-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 170719092
[[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 167190914
[(3aR,4R,6R,6aR)-4-[6-chloro-4-[7-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-2-azaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 170719346
[5-[6-chloro-4-[3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]azetidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
CID 170719316
2-[[(2R,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
CID 153300981
[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 171158878
ethyl 4-[6-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86761504
(2R,3R,4S,5R)-2-[6-chloro-4-[(1-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167163196
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 24763960

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol (CID 166124085) is (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol is C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)nc(Cl)nc32)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is KEJWZGVHVBZERO-IGHDHQPTSA-N. The full InChI is InChI=1S/C19H22ClN5O4/c1-2-19(28)13(9-26)29-17(14(19)27)25-16-12(6-21-25)15(22-18(20)23-16)24-7-10-4-3-5-11(10)8-24/h1,6,10-11,13-14,17,26-28H,3-5,7-9H2/t10-,11+,13-,14+,17-,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 419.87 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-[4-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 166124085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).